PubChemLite - Schembl8378453 (C24H30N4O4S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)NC1=CC(=C(C=C1)SSC2=C(C=C(C=C2)NC(=O)C(C)(C)C)C(=O)N)C(=O)N

InChI

InChI=1S/C24H30N4O4S2/c1-23(2,3)21(31)27-13-7-9-17(15(11-13)19(25)29)33-34-18-10-8-14(12-16(18)20(26)30)28-22(32)24(4,5)6/h7-12H,1-6H3,(H2,25,29)(H2,26,30)(H,27,31)(H,28,32)

InChIKey

OKONFBYEXMJRHH-UHFFFAOYSA-N

Compound name

2-[[2-carbamoyl-4-(2,2-dimethylpropanoylamino)phenyl]disulfanyl]-5-(2,2-dimethylpropanoylamino)benzamide

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]+	503.17812	217.9
[M+Na]+	525.16006	218.6
[M-H]-	501.16356	221.1
[M+NH4]+	520.20466	222.8
[M+K]+	541.13400	213.5
[M+H-H2O]+	485.16810	208.8
[M+HCOO]-	547.16904	224.4
[M+CH3COO]-	561.18469	250.3
[M+Na-2H]-	523.14551	215.3
[M]+	502.17029	218.6
[M]-	502.17139	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.17812

217.9

[M+Na]+

525.16006

218.6

[M-H]-

501.16356

221.1

[M+NH4]+

520.20466

222.8

[M+K]+

541.13400

213.5

[M+H-H2O]+

485.16810

208.8

[M+HCOO]-

547.16904

224.4

[M+CH3COO]-

561.18469

250.3

[M+Na-2H]-

523.14551

215.3

[M]+

502.17029

218.6

[M]-

502.17139

218.6

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

Schembl8378453

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe