PubChemLite - 234772-64-6 (C26H29N5O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)C2=CN(C3=NC=NC(=C23)N)C4=CC=C(C=C4)CCN5CCC(CC5)O

InChI

InChI=1S/C26H29N5O2/c1-33-22-4-2-3-19(15-22)23-16-31(26-24(23)25(27)28-17-29-26)20-7-5-18(6-8-20)9-12-30-13-10-21(32)11-14-30/h2-8,15-17,21,32H,9-14H2,1H3,(H2,27,28,29)

InChIKey

WUPXZZWTHIZICK-UHFFFAOYSA-N

Compound name

1-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethyl]piperidin-4-ol

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]+	444.23940	212.2
[M+Na]+	466.22134	227.8
[M+NH4]+	461.26594	218.4
[M+K]+	482.19528	220.9
[M-H]-	442.22484	219.2
[M+Na-2H]-	464.20679	220.8
[M]+	443.23157	216.4
[M]-	443.23267	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.23940

212.2

[M+Na]+

466.22134

227.8

[M+NH4]+

461.26594

218.4

[M+K]+

482.19528

220.9

[M-H]-

442.22484

219.2

[M+Na-2H]-

464.20679

220.8

[M]+

443.23157

216.4

[M]-

443.23267

216.4

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

234772-64-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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