PubChemLite - 6-[[2-[[2-[(6-hydroxy-6-oxo-hexyl)carbamoyl]phenyl]disulfanyl]benzoyl]amino]hexanoic acid (C26H32N2O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NCCCCCC(=O)O)SSC2=CC=CC=C2C(=O)NCCCCCC(=O)O

InChI

InChI=1S/C26H32N2O6S2/c29-23(30)15-3-1-9-17-27-25(33)19-11-5-7-13-21(19)35-36-22-14-8-6-12-20(22)26(34)28-18-10-2-4-16-24(31)32/h5-8,11-14H,1-4,9-10,15-18H2,(H,27,33)(H,28,34)(H,29,30)(H,31,32)

InChIKey

SWEIPTHWSOTTPH-UHFFFAOYSA-N

Compound name

6-[[2-[[2-(5-carboxypentylcarbamoyl)phenyl]disulfanyl]benzoyl]amino]hexanoic 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]+	533.17745	223.3
[M+Na]+	555.15939	221.5
[M-H]-	531.16289	223.7
[M+NH4]+	550.20399	226.0
[M+K]+	571.13333	214.6
[M+H-H2O]+	515.16743	213.4
[M+HCOO]-	577.16837	229.4
[M+CH3COO]-	591.18402	244.1
[M+Na-2H]-	553.14484	218.8
[M]+	532.16962	227.7
[M]-	532.17072	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.17745

223.3

[M+Na]+

555.15939

221.5

[M-H]-

531.16289

223.7

[M+NH4]+

550.20399

226.0

[M+K]+

571.13333

214.6

[M+H-H2O]+

515.16743

213.4

[M+HCOO]-

577.16837

229.4

[M+CH3COO]-

591.18402

244.1

[M+Na-2H]-

553.14484

218.8

[M]+

532.16962

227.7

[M]-

532.17072

227.7

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

6-[[2-[[2-[(6-hydroxy-6-oxo-hexyl)carbamoyl]phenyl]disulfanyl]benzoyl]amino]hexanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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