PubChemLite - Cep-37440 (C30H38ClN7O3)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C4=C(C[C@H](CCC4)N5CCN(CC5)CCO)C=C3)OC

InChI

InChI=1S/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36)/t21-/m0/s1

InChIKey

BCSHRERPHLTPEE-NRFANRHFSA-N

Compound name

2-[[5-chloro-2-[[(6S)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide

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]+	580.27974	243.0
[M+Na]+	602.26168	245.3
[M-H]-	578.26518	249.3
[M+NH4]+	597.30628	241.1
[M+K]+	618.23562	243.8
[M+H-H2O]+	562.26972	227.2
[M+HCOO]-	624.27066	248.6
[M+CH3COO]-	638.28631	245.1
[M+Na-2H]-	600.24713	241.6
[M]+	579.27191	237.7
[M]-	579.27301	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.27974

243.0

[M+Na]+

602.26168

245.3

[M-H]-

578.26518

249.3

[M+NH4]+

597.30628

241.1

[M+K]+

618.23562

243.8

[M+H-H2O]+

562.26972

227.2

[M+HCOO]-

624.27066

248.6

[M+CH3COO]-

638.28631

245.1

[M+Na-2H]-

600.24713

241.6

[M]+

579.27191

237.7

[M]-

579.27301

237.7

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

Cep-37440

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe