PubChemLite - Israpafant (C28H29ClN4S)

Structural Information

Molecular Formula

SMILES

CC1C2=NN=C(N2C3=C(C=C(S3)CCC4=CC=C(C=C4)CC(C)C)C(=N1)C5=CC=CC=C5Cl)C

InChI

InChI=1S/C28H29ClN4S/c1-17(2)15-21-11-9-20(10-12-21)13-14-22-16-24-26(23-7-5-6-8-25(23)29)30-18(3)27-32-31-19(4)33(27)28(24)34-22/h5-12,16-18H,13-15H2,1-4H3

InChIKey

RMSWMRJVUJSDGN-UHFFFAOYSA-N

Compound name

7-(2-chlorophenyl)-9,13-dimethyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

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]+	489.18743	223.6
[M+Na]+	511.16937	235.9
[M-H]-	487.17287	232.8
[M+NH4]+	506.21397	233.6
[M+K]+	527.14331	230.3
[M+H-H2O]+	471.17741	213.3
[M+HCOO]-	533.17835	231.7
[M+CH3COO]-	547.19400	231.9
[M+Na-2H]-	509.15482	217.7
[M]+	488.17960	230.6
[M]-	488.18070	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.18743

223.6

[M+Na]+

511.16937

235.9

[M-H]-

487.17287

232.8

[M+NH4]+

506.21397

233.6

[M+K]+

527.14331

230.3

[M+H-H2O]+

471.17741

213.3

[M+HCOO]-

533.17835

231.7

[M+CH3COO]-

547.19400

231.9

[M+Na-2H]-

509.15482

217.7

[M]+

488.17960

230.6

[M]-

488.18070

230.6

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

Israpafant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe