CID 3011842

(4s,6s)-6-formyl-4-[[(2s)-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]-4-methylsulfanyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-5-oxo-non-8-ynoic acid

Structural Information

Molecular Formula
C33H45N5O17S
SMILES
CSCC[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/C33H45N5O17S/c1-3-4-17(16-39)29(51)18(5-9-24(41)42)35-30(52)19(6-10-25(43)44)36-32(54)21(13-14-56-2)38-31(53)20(7-11-26(45)46)37-33(55)22(15-28(49)50)34-23(40)8-12-27(47)48/h1,16-22H,4-15H2,2H3,(H,34,40)(H,35,52)(H,36,54)(H,37,55)(H,38,53)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)/t17-,18-,19-,20-,21-,22-/m0/s1
InChIKey
RJGTWZAOGNAINY-WLNPFYQQSA-N
Compound name
(4S,6S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-6-formyl-5-oxonon-8-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

815.2531 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.26038 267.6
[M+Na]+ 838.24232 261.5
[M-H]- 814.24582 267.6
[M+NH4]+ 833.28692 267.0
[M+K]+ 854.21626 256.2
[M+H-H2O]+ 798.25036 248.4
[M+HCOO]- 860.25130 267.7
[M+CH3COO]- 874.26695 295.2
[M+Na-2H]- 836.22777 297.9
[M]+ 815.25255 292.1
[M]- 815.25365 292.1
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.