PubChemLite - Cr-6086 (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	199.6
[M+Na]+	495.18662	203.3
[M-H]-	471.19012	205.7
[M+NH4]+	490.23122	198.8
[M+K]+	511.16056	201.2
[M+H-H2O]+	455.19466	191.5
[M+HCOO]-	517.19560	208.1
[M+CH3COO]-	531.21125	237.0
[M+Na-2H]-	493.17207	198.7
[M]+	472.19685	197.3
[M]-	472.19795	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.20468

199.6

[M+Na]+

495.18662

203.3

[M-H]-

471.19012

205.7

[M+NH4]+

490.23122

198.8

[M+K]+

511.16056

201.2

[M+H-H2O]+

455.19466

191.5

[M+HCOO]-

517.19560

208.1

[M+CH3COO]-

531.21125

237.0

[M+Na-2H]-

493.17207

198.7

[M]+

472.19685

197.3

[M]-

472.19795

197.3

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

Cr-6086

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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