PubChemLite - Nvp-aew541 (C27H29N5O)

Structural Information

Molecular Formula

SMILES

C1CN(C1)CC2CC(C2)N3C=C(C4=C(N=CN=C43)N)C5=CC(=CC=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C27H29N5O/c28-26-25-24(21-8-4-9-23(14-21)33-17-19-6-2-1-3-7-19)16-32(27(25)30-18-29-26)22-12-20(13-22)15-31-10-5-11-31/h1-4,6-9,14,16,18,20,22H,5,10-13,15,17H2,(H2,28,29,30)

InChIKey

AECDBHGVIIRMOI-UHFFFAOYSA-N

Compound name

7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

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]+	440.24448	199.1
[M+Na]+	462.22642	205.9
[M+NH4]+	457.27102	198.6
[M+K]+	478.20036	202.5
[M-H]-	438.22992	201.6
[M+Na-2H]-	460.21187	204.0
[M]+	439.23665	198.8
[M]-	439.23775	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.24448

199.1

[M+Na]+

462.22642

205.9

[M+NH4]+

457.27102

198.6

[M+K]+

478.20036

202.5

[M-H]-

438.22992

201.6

[M+Na-2H]-

460.21187

204.0

[M]+

439.23665

198.8

[M]-

439.23775

198.8

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

Nvp-aew541

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe