Mab-chminaca metabolite m11 (C21H30N4O4)

Structural Information

Molecular Formula

SMILES

CC(C)(CO)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCC(CC3)O

InChI

InChI=1S/C21H30N4O4/c1-21(2,12-26)18(19(22)28)23-20(29)17-15-5-3-4-6-16(15)25(24-17)11-13-7-9-14(27)10-8-13/h3-6,13-14,18,26-27H,7-12H2,1-2H3,(H2,22,28)(H,23,29)

InChIKey

MMWWZPQJJXIPQB-UHFFFAOYSA-N

Compound name

N-(1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl)-1-[(4-hydroxycyclohexyl)methyl]indazole-3-carboxamide

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]+	403.233976	195.6
[M+Na]+	425.215918	197.6
[M-H]-	401.219424	196.8
[M+NH4]+	420.260523	203.8
[M+K]+	441.189858	194.1
[M+H-H2O]+	385.223960	187.3
[M+HCOO]-	447.224901	207.5
[M+CH3COO]-	461.240551	224.8
[M+Na-2H]-	423.201366	194.3
[M]+	402.22615142	192.0
[M]-	402.22724858	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.233976

195.6

[M+Na]+

425.215918

197.6

[M-H]-

401.219424

196.8

[M+NH4]+

420.260523

203.8

[M+K]+

441.189858

194.1

[M+H-H2O]+

385.223960

187.3

[M+HCOO]-

447.224901

207.5

[M+CH3COO]-

461.240551

224.8

[M+Na-2H]-

423.201366

194.3

[M]+

402.22615142

192.0

[M]-

402.22724858

192.0

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

Mab-chminaca metabolite m11

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe