CID 5743045

(4s,6s)-6-formyl-4-[[(2r)-5-hydroxy-2-[[(2s)-2-[[(2s)-5-hydroxy-2-[[(2s)-4-hydroxy-2-[(4-hydroxy-4-oxo-butanoyl)amino]-4-oxo-butanoyl]amino]-5-oxo-pentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-pentanoyl]amino]-5-oxo-non-8-ynoic acid

Structural Information

Molecular Formula
C37H44N6O19
SMILES
C#CC[C@@H](C=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C37H44N6O19/c1-2-3-20(18-44)33(56)22(8-12-28(46)47)39-34(57)23(9-13-29(48)49)40-36(59)25(16-19-4-6-21(7-5-19)43(61)62)42-35(58)24(10-14-30(50)51)41-37(60)26(17-32(54)55)38-27(45)11-15-31(52)53/h1,4-7,18,20,22-26H,3,8-17H2,(H,38,45)(H,39,57)(H,40,59)(H,41,60)(H,42,58)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/t20-,22-,23+,24-,25-,26-/m0/s1
InChIKey
KWTKUSOFVSYPDR-QCMPWGGGSA-N
Compound name
(4S,6S)-4-[[(2R)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]butanoyl]amino]-6-formyl-5-oxonon-8-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

876.2661 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.27338 275.1
[M+Na]+ 899.25532 267.5
[M-H]- 875.25882 277.1
[M+NH4]+ 894.29992 275.0
[M+K]+ 915.22926 263.7
[M+H-H2O]+ 859.26336 254.9
[M+HCOO]- 921.26430 275.5
[M+CH3COO]- 935.27995 295.8
[M+Na-2H]- 897.24077 312.8
[M]+ 876.26555 306.3
[M]- 876.26665 306.3
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.