PubChemLite - Sulukast (C25H36N4O3S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC/C=C\C=C\[C@H]([C@H](C1=CC=CC(=C1)C2=NNN=N2)O)SCCC(=O)O

InChI

InChI=1S/C25H36N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-22(33-18-17-23(30)31)24(32)20-14-13-15-21(19-20)25-26-28-29-27-25/h10-16,19,22,24,32H,2-9,17-18H2,1H3,(H,30,31)(H,26,27,28,29)/b11-10-,16-12+/t22-,24+/m1/s1

InChIKey

YPHOSUPSOWQQCB-AFOLHBCXSA-N

Compound name

3-[(1S,2R,3E,5Z)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic 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]+	473.25810	217.8
[M+Na]+	495.24004	224.2
[M+NH4]+	490.28464	219.1
[M+K]+	511.21398	218.5
[M-H]-	471.24354	215.0
[M+Na-2H]-	493.22549	217.9
[M]+	472.25027	217.6
[M]-	472.25137	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.25810

217.8

[M+Na]+

495.24004

224.2

[M+NH4]+

490.28464

219.1

[M+K]+

511.21398

218.5

[M-H]-

471.24354

215.0

[M+Na-2H]-

493.22549

217.9

[M]+

472.25027

217.6

[M]-

472.25137

217.6

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

Sulukast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe