CID 476349

Fvivgboammprdf-rouuacijsa-n

Structural Information

Molecular Formula
C26H28N2O10S2
SMILES
C1=CC=C(C(=C1)C(=O)N[C@@H](CCCC(=O)O)C(=O)O)SSC2=CC=CC=C2C(=O)N[C@@H](CCCC(=O)O)C(=O)O
InChI
InChI=1S/C26H28N2O10S2/c29-21(30)13-5-9-17(25(35)36)27-23(33)15-7-1-3-11-19(15)39-40-20-12-4-2-8-16(20)24(34)28-18(26(37)38)10-6-14-22(31)32/h1-4,7-8,11-12,17-18H,5-6,9-10,13-14H2,(H,27,33)(H,28,34)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t17-,18-/m0/s1
InChIKey
FVIVGBOAMMPRDF-ROUUACIJSA-N
Compound name
(2S)-2-[[2-[[2-[[(1S)-1,4-dicarboxybutyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]hexanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

592.1185 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.12578 229.1
[M+Na]+ 615.10772 223.3
[M-H]- 591.11122 226.2
[M+NH4]+ 610.15232 226.4
[M+K]+ 631.08166 220.6
[M+H-H2O]+ 575.11576 219.7
[M+HCOO]- 637.11670 229.2
[M+CH3COO]- 651.13235 251.8
[M+Na-2H]- 613.09317 222.8
[M]+ 592.11795 231.8
[M]- 592.11905 231.8
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.