PubChemLite - Cyclohexanecarboxylic acid, 1,1'-[dithiobis[(2,1-phenylenecarbonyl)imino]bis[- (C28H32N2O6S2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)(C(=O)O)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)NC4(CCCCC4)C(=O)O

InChI

InChI=1S/C28H32N2O6S2/c31-23(29-27(25(33)34)15-7-1-8-16-27)19-11-3-5-13-21(19)37-38-22-14-6-4-12-20(22)24(32)30-28(26(35)36)17-9-2-10-18-28/h3-6,11-14H,1-2,7-10,15-18H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)

InChIKey

UCIJVVRUKOFGOD-UHFFFAOYSA-N

Compound name

1-[[2-[[2-[(1-carboxycyclohexyl)carbamoyl]phenyl]disulfanyl]benzoyl]amino]cyclohexane-1-carboxylic 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]+	557.17745	221.9
[M+Na]+	579.15939	218.2
[M-H]-	555.16289	226.3
[M+NH4]+	574.20399	226.2
[M+K]+	595.13333	213.8
[M+H-H2O]+	539.16743	213.8
[M+HCOO]-	601.16837	222.2
[M+CH3COO]-	615.18402	244.3
[M+Na-2H]-	577.14484	221.7
[M]+	556.16962	216.1
[M]-	556.17072	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.17745

221.9

[M+Na]+

579.15939

218.2

[M-H]-

555.16289

226.3

[M+NH4]+

574.20399

226.2

[M+K]+

595.13333

213.8

[M+H-H2O]+

539.16743

213.8

[M+HCOO]-

601.16837

222.2

[M+CH3COO]-

615.18402

244.3

[M+Na-2H]-

577.14484

221.7

[M]+

556.16962

216.1

[M]-

556.17072

216.1

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

Cyclohexanecarboxylic acid, 1,1'-[dithiobis[(2,1-phenylenecarbonyl)imino]bis[-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe