PubChemLite - Cyp3cide metabolite m5 (C26H31N8)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=C(C=NN2C)C3=NN(C4=C3C(=NC=N4)N5CC[C@@H](C5)[N+]6=CCCCC6)C

InChI

InChI=1S/C26H31N8/c1-18-7-9-19(10-8-18)24-21(15-29-31(24)2)23-22-25(32(3)30-23)27-17-28-26(22)34-14-11-20(16-34)33-12-5-4-6-13-33/h7-10,12,15,17,20H,4-6,11,13-14,16H2,1-3H3/q+1/t20-/m0/s1

InChIKey

VTWIVIRXGOQIDT-FQEVSTJZSA-N

Compound name

1-methyl-3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-4-[(3S)-3-(2,3,4,5-tetrahydropyridin-1-ium-1-yl)pyrrolidin-1-yl]pyrazolo[3,4-d]pyrimidine

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]+	456.27446	215.2
[M+Na]+	478.25640	223.1
[M-H]-	454.25990	223.6
[M+NH4]+	473.30100	218.5
[M+K]+	494.23034	209.0
[M+H-H2O]+	438.26444	202.9
[M+HCOO]-	500.26538	225.4
[M+CH3COO]-	514.28103	221.0
[M+Na-2H]-	476.24185	209.9
[M]+	455.26663	212.9
[M]-	455.26773	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.27446

215.2

[M+Na]+

478.25640

223.1

[M-H]-

454.25990

223.6

[M+NH4]+

473.30100

218.5

[M+K]+

494.23034

209.0

[M+H-H2O]+

438.26444

202.9

[M+HCOO]-

500.26538

225.4

[M+CH3COO]-

514.28103

221.0

[M+Na-2H]-

476.24185

209.9

[M]+

455.26663

212.9

[M]-

455.26773

212.9

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

Cyp3cide metabolite m5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe