PubChemLite - Etrasimod (C26H26F3NO3)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)C2=C(C=C(C=C2)COC3=CC4=C(C=C3)NC5=C4CC[C@@H]5CC(=O)O)C(F)(F)F

InChI

InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1

InChIKey

MVGWUTBTXDYMND-QGZVFWFLSA-N

Compound name

2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic 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]+	458.19378	209.1
[M+Na]+	480.17572	216.0
[M+NH4]+	475.22032	213.5
[M+K]+	496.14966	215.1
[M-H]-	456.17922	207.9
[M+Na-2H]-	478.16117	209.8
[M]+	457.18595	209.3
[M]-	457.18705	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.19378

209.1

[M+Na]+

480.17572

216.0

[M+NH4]+

475.22032

213.5

[M+K]+

496.14966

215.1

[M-H]-

456.17922

207.9

[M+Na-2H]-

478.16117

209.8

[M]+

457.18595

209.3

[M]-

457.18705

209.3

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

Etrasimod

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe