CID 5743046

(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-methoxyphenyl)propanoyl]amino]-5-oxo-pentanoyl]amino]-5-oxo-non-8-ynoic acid

Structural Information

Molecular Formula
C38H47N5O18
SMILES
COC1=CC=C(C=C1)C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)[C@@H](CC#C)C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C38H47N5O18/c1-3-4-21(19-44)34(56)23(9-13-29(46)47)40-35(57)24(10-14-30(48)49)41-37(59)26(17-20-5-7-22(61-2)8-6-20)43-36(58)25(11-15-31(50)51)42-38(60)27(18-33(54)55)39-28(45)12-16-32(52)53/h1,5-8,19,21,23-27H,4,9-18H2,2H3,(H,39,45)(H,40,57)(H,41,59)(H,42,60)(H,43,58)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/t21-,23-,24+,25-,26-,27-/m0/s1
InChIKey
NQOWECAQSQEZND-WLCYPQDYSA-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-methoxyphenyl)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

861.2916 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.29888 282.0
[M+Na]+ 884.28082 275.0
[M-H]- 860.28432 282.4
[M+NH4]+ 879.32542 280.8
[M+K]+ 900.25476 269.4
[M+H-H2O]+ 844.28886 260.3
[M+HCOO]- 906.28980 281.2
[M+CH3COO]- 920.30545 283.6
[M+Na-2H]- 882.26627 311.6
[M]+ 861.29105 304.1
[M]- 861.29215 304.1
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.