PubChemLite - Schembl15516734 (C32H35N7O2)

Structural Information

Molecular Formula

SMILES

CC(C)(/C=C(\C#N)/C(=O)N1CCCC1CN2C=C(C3=C(N=CN=C32)N)C4=CC=C(C=C4)OC5=CC=CC=C5)N(C)C

InChI

InChI=1S/C32H35N7O2/c1-32(2,37(3)4)17-23(18-33)31(40)39-16-8-9-24(39)19-38-20-27(28-29(34)35-21-36-30(28)38)22-12-14-26(15-13-22)41-25-10-6-5-7-11-25/h5-7,10-15,17,20-21,24H,8-9,16,19H2,1-4H3,(H2,34,35,36)/b23-17+

InChIKey

BJBBMHJDZCVALB-HAVVHWLPSA-N

Compound name

(E)-2-[2-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile

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]+	550.29248	237.9
[M+Na]+	572.27442	242.7
[M-H]-	548.27792	243.0
[M+NH4]+	567.31902	239.0
[M+K]+	588.24836	233.9
[M+H-H2O]+	532.28246	218.1
[M+HCOO]-	594.28340	247.7
[M+CH3COO]-	608.29905	240.4
[M+Na-2H]-	570.25987	232.2
[M]+	549.28465	232.5
[M]-	549.28575	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.29248

237.9

[M+Na]+

572.27442

242.7

[M-H]-

548.27792

243.0

[M+NH4]+

567.31902

239.0

[M+K]+

588.24836

233.9

[M+H-H2O]+

532.28246

218.1

[M+HCOO]-

594.28340

247.7

[M+CH3COO]-

608.29905

240.4

[M+Na-2H]-

570.25987

232.2

[M]+

549.28465

232.5

[M]-

549.28575

232.5

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

Schembl15516734

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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