PubChemLite - Nvp-adw742 (C28H31N5O)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)CC2CC(C2)N3C=C(C4=C(N=CN=C43)N)C5=CC(=CC=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C28H31N5O/c29-27-26-25(22-9-6-10-24(15-22)34-18-20-7-2-1-3-8-20)17-33(28(26)31-19-30-27)23-13-21(14-23)16-32-11-4-5-12-32/h1-3,6-10,15,17,19,21,23H,4-5,11-14,16,18H2,(H2,29,30,31)

InChIKey

LSFLAQVDISHMNB-UHFFFAOYSA-N

Compound name

5-(3-phenylmethoxyphenyl)-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]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]+	454.26015	204.7
[M+Na]+	476.24209	209.1
[M-H]-	452.24559	215.0
[M+NH4]+	471.28669	205.1
[M+K]+	492.21603	204.2
[M+H-H2O]+	436.25013	186.3
[M+HCOO]-	498.25107	219.8
[M+CH3COO]-	512.26672	211.3
[M+Na-2H]-	474.22754	201.3
[M]+	453.25232	211.2
[M]-	453.25342	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.26015

204.7

[M+Na]+

476.24209

209.1

[M-H]-

452.24559

215.0

[M+NH4]+

471.28669

205.1

[M+K]+

492.21603

204.2

[M+H-H2O]+

436.25013

186.3

[M+HCOO]-

498.25107

219.8

[M+CH3COO]-

512.26672

211.3

[M+Na-2H]-

474.22754

201.3

[M]+

453.25232

211.2

[M]-

453.25342

211.2

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

Nvp-adw742

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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