PubChemLite - Fvivgboammprdf-rouuacijsa-n (C26H28N2O10S2)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Fvivgboammprdf-rouuacijsa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe