CID 5743044

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

Structural Information

Molecular Formula
C37H45N5O17
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=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C37H45N5O17/c1-2-6-21(19-43)33(55)22(9-13-28(45)46)39-34(56)23(10-14-29(47)48)40-36(58)25(17-20-7-4-3-5-8-20)42-35(57)24(11-15-30(49)50)41-37(59)26(18-32(53)54)38-27(44)12-16-31(51)52/h1,3-5,7-8,19,21-26H,6,9-18H2,(H,38,44)(H,39,56)(H,40,58)(H,41,59)(H,42,57)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)/t21-,22-,23+,24-,25-,26-/m0/s1
InChIKey
NKNBOWQXQRLNRP-KHHRQSBUSA-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-phenylpropanoyl]amino]butanoyl]amino]-6-formyl-5-oxonon-8-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

831.28107 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.28835 277.0
[M+Na]+ 854.27029 270.2
[M-H]- 830.27379 277.2
[M+NH4]+ 849.31489 276.0
[M+K]+ 870.24423 265.0
[M+H-H2O]+ 814.27833 255.1
[M+HCOO]- 876.27927 276.5
[M+CH3COO]- 890.29492 300.3
[M+Na-2H]- 852.25574 306.5
[M]+ 831.28052 300.5
[M]- 831.28162 300.5
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.