CID 476348

(2s)-2-[[2-[[2-[[(1s)-1-carboxy-4-hydroxy-4-oxo-butyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanedioic acid

Structural Information

Molecular Formula
C24H24N2O10S2
SMILES
C1=CC=C(C(=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)SSC2=CC=CC=C2C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C24H24N2O10S2/c27-19(28)11-9-15(23(33)34)25-21(31)13-5-1-3-7-17(13)37-38-18-8-4-2-6-14(18)22(32)26-16(24(35)36)10-12-20(29)30/h1-8,15-16H,9-12H2,(H,25,31)(H,26,32)(H,27,28)(H,29,30)(H,33,34)(H,35,36)/t15-,16-/m0/s1
InChIKey
IURAMYCAJMCTKF-HOTGVXAUSA-N
Compound name
(2S)-2-[[2-[[2-[[(1S)-1,3-dicarboxypropyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

564.0872 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.09448 221.6
[M+Na]+ 587.07642 216.7
[M-H]- 563.07992 219.1
[M+NH4]+ 582.12102 220.1
[M+K]+ 603.05036 214.3
[M+H-H2O]+ 547.08446 212.5
[M+HCOO]- 609.08540 222.3
[M+CH3COO]- 623.10105 246.4
[M+Na-2H]- 585.06187 216.0
[M]+ 564.08665 223.6
[M]- 564.08775 223.6
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.