PubChemLite - Safotibant (C25H34N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1S(=O)(=O)N(C)CCOCC(=O)N(C)CC2=CC=C(C=C2)C3=NCCN3)C)OC

InChI

InChI=1S/C25H34N4O5S/c1-18-14-22(33-5)15-19(2)24(18)35(31,32)29(4)12-13-34-17-23(30)28(3)16-20-6-8-21(9-7-20)25-26-10-11-27-25/h6-9,14-15H,10-13,16-17H2,1-5H3,(H,26,27)

InChIKey

AMTQCENHQIDBHQ-UHFFFAOYSA-N

Compound name

N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide

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]+	503.23228	218.3
[M+Na]+	525.21422	226.3
[M+NH4]+	520.25882	221.4
[M+K]+	541.18816	222.5
[M-H]-	501.21772	220.9
[M+Na-2H]-	523.19967	223.3
[M]+	502.22445	220.2
[M]-	502.22555	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.23228

218.3

[M+Na]+

525.21422

226.3

[M+NH4]+

520.25882

221.4

[M+K]+

541.18816

222.5

[M-H]-

501.21772

220.9

[M+Na-2H]-

523.19967

223.3

[M]+

502.22445

220.2

[M]-

502.22555

220.2

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

Safotibant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe