PubChemLite - Ceralifimod (C27H33NO4)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=C(C=C1)COC2=CC3=C(C=C2)C(=C(CC3)CN4CC(C4)C(=O)O)C)OC

InChI

InChI=1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)

InChIKey

QDDQIPUKAXBMBX-UHFFFAOYSA-N

Compound name

1-[[6-[(2-methoxy-4-propylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic 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]+	436.24825	208.5
[M+Na]+	458.23019	211.9
[M-H]-	434.23369	214.8
[M+NH4]+	453.27479	210.4
[M+K]+	474.20413	210.2
[M+H-H2O]+	418.23823	192.2
[M+HCOO]-	480.23917	221.5
[M+CH3COO]-	494.25482	234.5
[M+Na-2H]-	456.21564	205.2
[M]+	435.24042	219.7
[M]-	435.24152	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.24825

208.5

[M+Na]+

458.23019

211.9

[M-H]-

434.23369

214.8

[M+NH4]+

453.27479

210.4

[M+K]+

474.20413

210.2

[M+H-H2O]+

418.23823

192.2

[M+HCOO]-

480.23917

221.5

[M+CH3COO]-

494.25482

234.5

[M+Na-2H]-

456.21564

205.2

[M]+

435.24042

219.7

[M]-

435.24152

219.7

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

Ceralifimod

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe