PubChemLite - Udifitimod (C25H33NO2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1CC[C@@H]2CCC3=C(C2)C=CC(=C3)[C@H]4CC[C@@](C4)(CO)N

InChI

InChI=1S/C25H33NO2/c1-28-24-5-3-2-4-19(24)8-6-18-7-9-21-15-22(11-10-20(21)14-18)23-12-13-25(26,16-23)17-27/h2-5,10-11,15,18,23,27H,6-9,12-14,16-17,26H2,1H3/t18-,23+,25-/m1/s1

InChIKey

QCMHGCDOZLWPOT-FMNCTDSISA-N

Compound name

[(1R,3S)-1-amino-3-[(6S)-6-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol

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]+	380.25841	195.4
[M+Na]+	402.24035	199.0
[M-H]-	378.24385	202.9
[M+NH4]+	397.28495	210.5
[M+K]+	418.21429	192.4
[M+H-H2O]+	362.24839	186.6
[M+HCOO]-	424.24933	211.3
[M+CH3COO]-	438.26498	203.5
[M+Na-2H]-	400.22580	193.6
[M]+	379.25058	190.6
[M]-	379.25168	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.25841

195.4

[M+Na]+

402.24035

199.0

[M-H]-

378.24385

202.9

[M+NH4]+

397.28495

210.5

[M+K]+

418.21429

192.4

[M+H-H2O]+

362.24839

186.6

[M+HCOO]-

424.24933

211.3

[M+CH3COO]-

438.26498

203.5

[M+Na-2H]-

400.22580

193.6

[M]+

379.25058

190.6

[M]-

379.25168

190.6

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

Udifitimod

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe