PubChemLite - Schembl13857895 (C30H28N6O2)

Structural Information

Molecular Formula

SMILES

C1CC(CN(C1)C(=O)/C(=C\C2CC2)/C#N)N3C=C(C4=C(N=CN=C43)N)C5=CC=C(C=C5)OC6=CC=CC=C6

InChI

InChI=1S/C30H28N6O2/c31-16-22(15-20-8-9-20)30(37)35-14-4-5-23(17-35)36-18-26(27-28(32)33-19-34-29(27)36)21-10-12-25(13-11-21)38-24-6-2-1-3-7-24/h1-3,6-7,10-13,15,18-20,23H,4-5,8-9,14,17H2,(H2,32,33,34)/b22-15-

InChIKey

QBWDAFICRCELKK-JCMHNJIXSA-N

Compound name

(Z)-2-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

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]+	505.23468	222.0
[M+Na]+	527.21662	233.8
[M-H]-	503.22012	229.1
[M+NH4]+	522.26122	220.7
[M+K]+	543.19056	218.7
[M+H-H2O]+	487.22466	205.7
[M+HCOO]-	549.22560	233.4
[M+CH3COO]-	563.24125	226.4
[M+Na-2H]-	525.20207	219.5
[M]+	504.22685	216.6
[M]-	504.22795	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.23468

222.0

[M+Na]+

527.21662

233.8

[M-H]-

503.22012

229.1

[M+NH4]+

522.26122

220.7

[M+K]+

543.19056

218.7

[M+H-H2O]+

487.22466

205.7

[M+HCOO]-

549.22560

233.4

[M+CH3COO]-

563.24125

226.4

[M+Na-2H]-

525.20207

219.5

[M]+

504.22685

216.6

[M]-

504.22795

216.6

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

Schembl13857895

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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