CID 90657617

Lipid i (tetrapeptide)

Structural Information

Molecular Formula
C83H138N6O20P2
SMILES
C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)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/C83H138N6O20P2/c1-56(2)29-19-30-57(3)31-20-32-58(4)33-21-34-59(5)35-22-36-60(6)37-23-38-61(7)39-24-40-62(8)41-25-42-63(9)43-26-44-64(10)45-27-46-65(11)47-28-48-66(12)52-54-105-110(101,102)109-111(103,104)108-83-75(87-70(16)91)77(76(93)73(55-90)107-83)106-69(15)79(95)85-67(13)78(94)89-72(82(99)100)50-51-74(92)88-71(49-17-18-53-84)80(96)86-68(14)81(97)98/h29,31,33,35,37,39,41,43,45,47,52,67-69,71-73,75-77,83,90,93H,17-28,30,32,34,36,38,40,42,44,46,48-51,53-55,84H2,1-16H3,(H,85,95)(H,86,96)(H,87,91)(H,88,92)(H,89,94)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-52-/t67-,68+,69+,71-,72+,73+,75+,76+,77+,83+/m0/s1
InChIKey
KCROFJGXXSCHGA-YGMFIXCYSA-N
Compound name
(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-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-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1600.9441 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1601.9514 382.8
[M+Na]+ 1623.9333 372.7
[M-H]- 1599.9368 395.7
[M+NH4]+ 1618.9779 382.2
[M+K]+ 1639.9073 363.9
[M+H-H2O]+ 1583.9414 358.3
[M+HCOO]- 1645.9423 380.3
[M+CH3COO]- 1659.9580 380.2
[M+Na-2H]- 1621.9188 426.8
[M]+ 1600.9436 394.4
[M]- 1600.9446 394.4
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.