CID 90659300

[beta-glcnac-(1-4)-mur2ac(oyl-l-ala-gamma-d-igln-6-n-(beta-d-asn)-l-lys-d-ala)]n

Structural Information

Molecular Formula
C95H158N10O26P2
SMILES
C[C@@H](C(=O)N[C@H](CCC(=O)N[C@H](CCCCNC(=O)C[C@H](C(=O)N)N)C(=O)N[C@@H](C)C(=O)O)C(=O)N)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)NC(=O)C
InChI
InChI=1S/C95H158N10O26P2/c1-59(2)30-20-31-60(3)32-21-33-61(4)34-22-35-62(5)36-23-37-63(6)38-24-39-64(7)40-25-41-65(8)42-26-43-66(9)44-27-45-67(10)46-28-47-68(11)48-29-49-69(12)53-55-125-132(121,122)131-133(123,124)130-95-83(103-74(17)109)87(86(79(58-107)128-95)129-94-82(102-73(16)108)85(113)84(112)78(57-106)127-94)126-72(15)91(117)100-70(13)90(116)105-76(89(98)115)51-52-80(110)104-77(92(118)101-71(14)93(119)120)50-18-19-54-99-81(111)56-75(96)88(97)114/h30,32,34,36,38,40,42,44,46,48,53,70-72,75-79,82-87,94-95,106-107,112-113H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-58,96H2,1-17H3,(H2,97,114)(H2,98,115)(H,99,111)(H,100,117)(H,101,118)(H,102,108)(H,103,109)(H,104,110)(H,105,116)(H,119,120)(H,121,122)(H,123,124)/b60-32+,61-34+,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-53-/t70-,71-,72+,75+,76+,77+,78+,79+,82+,83+,84+,85+,86+,87+,94-,95+/m0/s1
InChIKey
DBUGXOQEAQNJAT-VVIOUNLLSA-N
Compound name
(2S)-2-[[(2R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[hydroxy-[hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-[[(3R)-3,4-diamino-4-oxobutanoyl]amino]hexanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1917.0824 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1918.0897 431.3
[M+Na]+ 1940.0716 414.2
[M-H]- 1916.0751 444.6
[M+NH4]+ 1935.1162 426.9
[M+K]+ 1956.0456 411.8
[M+H-H2O]+ 1900.0797 404.5
[M+HCOO]- 1962.0806 423.5
[M+CH3COO]- 1976.0963 421.8
[M+Na-2H]- 1938.0571 477.4
[M]+ 1917.0819 416.2
[M]- 1917.0829 416.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.