PubChemLite - Schembl7016329 (C24H28N2O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(=O)O)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NC(C(C)C)C(=O)O

InChI

InChI=1S/C24H28N2O6S2/c1-13(2)19(23(29)30)25-21(27)15-9-5-7-11-17(15)33-34-18-12-8-6-10-16(18)22(28)26-20(14(3)4)24(31)32/h5-14,19-20H,1-4H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)

InChIKey

SSVXRJKOBFCRAX-UHFFFAOYSA-N

Compound name

2-[[2-[[2-[(1-carboxy-2-methylpropyl)carbamoyl]phenyl]disulfanyl]benzoyl]amino]-3-methylbutanoic 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]+	505.14618	215.1
[M+Na]+	527.12812	212.7
[M-H]-	503.13162	216.0
[M+NH4]+	522.17272	218.5
[M+K]+	543.10206	209.2
[M+H-H2O]+	487.13616	206.5
[M+HCOO]-	549.13710	217.6
[M+CH3COO]-	563.15275	242.3
[M+Na-2H]-	525.11357	208.0
[M]+	504.13835	217.0
[M]-	504.13945	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.14618

215.1

[M+Na]+

527.12812

212.7

[M-H]-

503.13162

216.0

[M+NH4]+

522.17272

218.5

[M+K]+

543.10206

209.2

[M+H-H2O]+

487.13616

206.5

[M+HCOO]-

549.13710

217.6

[M+CH3COO]-

563.15275

242.3

[M+Na-2H]-

525.11357

208.0

[M]+

504.13835

217.0

[M]-

504.13945

217.0

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

Schembl7016329

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe