PubChemLite - Brn 4336657 (C25H29N3O2)

Structural Information

Molecular Formula

SMILES

C1CCC2(C1)C3CCCC3=NC4=CC=CC=C4N2CCNC5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C25H29N3O2/c29-24(30)18-10-12-19(13-11-18)26-16-17-28-23-9-2-1-7-22(23)27-21-8-5-6-20(21)25(28)14-3-4-15-25/h1-2,7,9-13,20,26H,3-6,8,14-17H2,(H,29,30)

InChIKey

YCRHYLMJCWDGRI-UHFFFAOYSA-N

Compound name

4-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethylamino)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]+	404.23326	200.6
[M+Na]+	426.21520	204.6
[M-H]-	402.21870	207.9
[M+NH4]+	421.25980	214.2
[M+K]+	442.18914	200.1
[M+H-H2O]+	386.22324	191.1
[M+HCOO]-	448.22418	214.1
[M+CH3COO]-	462.23983	207.6
[M+Na-2H]-	424.20065	199.2
[M]+	403.22543	193.9
[M]-	403.22653	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.23326

200.6

[M+Na]+

426.21520

204.6

[M-H]-

402.21870

207.9

[M+NH4]+

421.25980

214.2

[M+K]+

442.18914

200.1

[M+H-H2O]+

386.22324

191.1

[M+HCOO]-

448.22418

214.1

[M+CH3COO]-

462.23983

207.6

[M+Na-2H]-

424.20065

199.2

[M]+

403.22543

193.9

[M]-

403.22653

193.9

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

Brn 4336657

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe