PubChemLite - 1116570-97-8 (C22H27N7O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1C(=O)NC2=CC(=CC=C2)OC(=O)N(C)C)C3=NC=NC4=C3C(=CN4)C

InChI

InChI=1S/C22H27N7O3/c1-14-11-23-19-18(14)20(25-13-24-19)28-8-9-29(15(2)12-28)21(30)26-16-6-5-7-17(10-16)32-22(31)27(3)4/h5-7,10-11,13,15H,8-9,12H2,1-4H3,(H,26,30)(H,23,24,25)/t15-/m0/s1

InChIKey

MVPARBNSRQJBEM-HNNXBMFYSA-N

Compound name

[3-[[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate

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]+	438.22481	205.6
[M+Na]+	460.20675	211.1
[M-H]-	436.21025	210.5
[M+NH4]+	455.25135	210.1
[M+K]+	476.18069	206.2
[M+H-H2O]+	420.21479	193.5
[M+HCOO]-	482.21573	219.4
[M+CH3COO]-	496.23138	212.2
[M+Na-2H]-	458.19220	205.3
[M]+	437.21698	205.5
[M]-	437.21808	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.22481

205.6

[M+Na]+

460.20675

211.1

[M-H]-

436.21025

210.5

[M+NH4]+

455.25135

210.1

[M+K]+

476.18069

206.2

[M+H-H2O]+

420.21479

193.5

[M+HCOO]-

482.21573

219.4

[M+CH3COO]-

496.23138

212.2

[M+Na-2H]-

458.19220

205.3

[M]+

437.21698

205.5

[M]-

437.21808

205.5

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

1116570-97-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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