CID 476359

(3s)-3-[[2-[[2-[[(1s)-1-(carboxymethyl)butyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]hexanoic acid

Structural Information

Molecular Formula
C26H32N2O6S2
SMILES
CCC[C@@H](CC(=O)O)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](CCC)CC(=O)O
InChI
InChI=1S/C26H32N2O6S2/c1-3-9-17(15-23(29)30)27-25(33)19-11-5-7-13-21(19)35-36-22-14-8-6-12-20(22)26(34)28-18(10-4-2)16-24(31)32/h5-8,11-14,17-18H,3-4,9-10,15-16H2,1-2H3,(H,27,33)(H,28,34)(H,29,30)(H,31,32)/t17-,18-/m0/s1
InChIKey
FYXAUESDYXFIJM-ROUUACIJSA-N
Compound name
(3S)-3-[[2-[[2-[[(2S)-1-carboxypentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.17017 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.17745 223.8
[M+Na]+ 555.15939 221.2
[M-H]- 531.16289 224.2
[M+NH4]+ 550.20399 226.2
[M+K]+ 571.13333 215.8
[M+H-H2O]+ 515.16743 214.3
[M+HCOO]- 577.16837 227.7
[M+CH3COO]- 591.18402 245.9
[M+Na-2H]- 553.14484 217.5
[M]+ 532.16962 227.2
[M]- 532.17072 227.2
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.