CID 70681954

Chebi:195211

Structural Information

Molecular Formula
C40H64N8O21
SMILES
C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)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]2OC[C@H]([C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O2)NC(=O)C
InChI
InChI=1S/C40H64N8O21/c1-14(32(55)44-16(3)36(59)60)43-35(58)21(9-7-8-20(41)37(61)62)47-25(52)11-10-22(38(63)64)48-33(56)15(2)42-34(57)17(4)66-31-27(46-19(6)51)39-65-13-24(68-39)30(31)69-40-26(45-18(5)50)29(54)28(53)23(12-49)67-40/h14-17,20-24,26-31,39-40,49,53-54H,7-13,41H2,1-6H3,(H,42,57)(H,43,58)(H,44,55)(H,45,50)(H,46,51)(H,47,52)(H,48,56)(H,59,60)(H,61,62)(H,63,64)/t14-,15+,16-,17-,20-,21+,22-,23-,24-,26-,27-,28-,29-,30-,31-,39-,40+/m1/s1
InChIKey
XHMAKYORQAVSPY-WSLAIONWSA-N
Compound name
(2R,6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

992.4186 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.42588 317.0
[M+Na]+ 1015.4078 304.0
[M-H]- 991.41132 322.6
[M+NH4]+ 1010.4524 315.9
[M+K]+ 1031.3818 313.1
[M+H-H2O]+ 975.41586 300.7
[M+HCOO]- 1037.4168 315.1
[M+CH3COO]- 1051.4325 316.7
[M+Na-2H]- 1013.3933 356.0
[M]+ 992.41805 332.7
[M]- 992.41915 332.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.