PubChemLite - Tas2940 (C28H30N6O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H](CN1C(=O)C=C)N2C(=C(C3=C(N=CN=C32)N)C(=O)N[C@H](C)C4=CC=CC=C4)C#CC5CC5

InChI

InChI=1S/C28H30N6O2/c1-4-23(35)33-15-21(14-17(33)2)34-22(13-12-19-10-11-19)24(25-26(29)30-16-31-27(25)34)28(36)32-18(3)20-8-6-5-7-9-20/h4-9,16-19,21H,1,10-11,14-15H2,2-3H3,(H,32,36)(H2,29,30,31)/t17-,18+,21+/m0/s1

InChIKey

KJWHUTTYFUQYBW-WAOWUJCRSA-N

Compound name

4-amino-6-(2-cyclopropylethynyl)-7-[(3R,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-N-[(1R)-1-phenylethyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

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]+	483.25028	218.5
[M+Na]+	505.23222	231.0
[M-H]-	481.23572	224.1
[M+NH4]+	500.27682	220.2
[M+K]+	521.20616	216.6
[M+H-H2O]+	465.24026	204.8
[M+HCOO]-	527.24120	229.6
[M+CH3COO]-	541.25685	223.7
[M+Na-2H]-	503.21767	211.7
[M]+	482.24245	215.1
[M]-	482.24355	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.25028

218.5

[M+Na]+

505.23222

231.0

[M-H]-

481.23572

224.1

[M+NH4]+

500.27682

220.2

[M+K]+

521.20616

216.6

[M+H-H2O]+

465.24026

204.8

[M+HCOO]-

527.24120

229.6

[M+CH3COO]-

541.25685

223.7

[M+Na-2H]-

503.21767

211.7

[M]+

482.24245

215.1

[M]-

482.24355

215.1

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

Tas2940

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe