PubChemLite - Schembl1108199 (C25H25N5O2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC(=C(C(=C1)C)N2CCC3=C(N=C(N=C32)NC4=CC=C(C=C4)C#N)C)C

InChI

InChI=1S/C25H25N5O2/c1-5-32-24(31)19-12-15(2)22(16(3)13-19)30-11-10-21-17(4)27-25(29-23(21)30)28-20-8-6-18(14-26)7-9-20/h6-9,12-13H,5,10-11H2,1-4H3,(H,27,28,29)

InChIKey

LYJBNDPUQFMHBC-UHFFFAOYSA-N

Compound name

ethyl 4-[2-(4-cyanoanilino)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3,5-dimethylbenzoate

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]+	428.20812	207.6
[M+Na]+	450.19006	217.3
[M-H]-	426.19356	211.7
[M+NH4]+	445.23466	214.3
[M+K]+	466.16400	208.4
[M+H-H2O]+	410.19810	189.3
[M+HCOO]-	472.19904	220.9
[M+CH3COO]-	486.21469	213.9
[M+Na-2H]-	448.17551	205.0
[M]+	427.20029	204.3
[M]-	427.20139	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.20812

207.6

[M+Na]+

450.19006

217.3

[M-H]-

426.19356

211.7

[M+NH4]+

445.23466

214.3

[M+K]+

466.16400

208.4

[M+H-H2O]+

410.19810

189.3

[M+HCOO]-

472.19904

220.9

[M+CH3COO]-

486.21469

213.9

[M+Na-2H]-

448.17551

205.0

[M]+

427.20029

204.3

[M]-

427.20139

204.3

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

Schembl1108199

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe