CID 476327

(2s)-2-[[2-[[2-[[(1s)-1-carboxybutyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoic acid

Structural Information

Molecular Formula
C24H28N2O6S2
SMILES
CCC[C@@H](C(=O)O)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](CCC)C(=O)O
InChI
InChI=1S/C24H28N2O6S2/c1-3-9-17(23(29)30)25-21(27)15-11-5-7-13-19(15)33-34-20-14-8-6-12-16(20)22(28)26-18(10-4-2)24(31)32/h5-8,11-14,17-18H,3-4,9-10H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t17-,18-/m0/s1
InChIKey
HYXMWDYBKFFEBM-ROUUACIJSA-N
Compound name
(2S)-2-[[2-[[2-[[(1S)-1-carboxybutyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

504.1389 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.14618 216.0
[M+Na]+ 527.12812 214.3
[M-H]- 503.13162 216.9
[M+NH4]+ 522.17272 219.6
[M+K]+ 543.10206 209.3
[M+H-H2O]+ 487.13616 206.8
[M+HCOO]- 549.13710 220.5
[M+CH3COO]- 563.15275 240.3
[M+Na-2H]- 525.11357 210.5
[M]+ 504.13835 218.8
[M]- 504.13945 218.8
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.