PubChemLite - Vorbipiprant (C26H27F3N2O3)

Structural Information

Molecular Formula

SMILES

C1CC12CCN(C(C2)C(=O)NC3(CC3)C4=CC=C(C=C4)C(=O)O)CC5=CC=C(C=C5)C(F)(F)F

InChI

InChI=1S/C26H27F3N2O3/c27-26(28,29)20-5-1-17(2-6-20)16-31-14-13-24(9-10-24)15-21(31)22(32)30-25(11-12-25)19-7-3-18(4-8-19)23(33)34/h1-8,21H,9-16H2,(H,30,32)(H,33,34)

InChIKey

CADWTPLFEZSAHM-UHFFFAOYSA-N

Compound name

4-[1-[[6-[[4-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-7-carbonyl]amino]cyclopropyl]benzoic 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]+	473.20468	189.5
[M+Na]+	495.18662	197.4
[M+NH4]+	490.23122	195.6
[M+K]+	511.16056	193.9
[M-H]-	471.19012	201.4
[M+Na-2H]-	493.17207	199.9
[M]+	472.19685	195.6
[M]-	472.19795	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.20468

189.5

[M+Na]+

495.18662

197.4

[M+NH4]+

490.23122

195.6

[M+K]+

511.16056

193.9

[M-H]-

471.19012

201.4

[M+Na-2H]-

493.17207

199.9

[M]+

472.19685

195.6

[M]-

472.19795

195.6

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

Vorbipiprant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe