PubChemLite - Cep-28122 (C28H35ClN6O3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC2=C1CC[C@H](CC2)N3CCOCC3)NC4=NC=C(C(=N4)N[C@@H]5[C@@H]6C[C@H]([C@@H]5C(=O)N)C=C6)Cl

InChI

InChI=1S/C28H35ClN6O3/c1-37-25-20-8-7-19(35-10-12-38-13-11-35)6-4-16(20)5-9-22(25)32-28-31-15-21(29)27(34-28)33-24-18-3-2-17(14-18)23(24)26(30)36/h2-3,5,9,15,17-19,23-24H,4,6-8,10-14H2,1H3,(H2,30,36)(H2,31,32,33,34)/t17-,18+,19+,23+,24-/m1/s1

InChIKey

LAJAFFLJAJMYLK-CVOKMOJFSA-N

Compound name

(1S,2S,3R,4R)-3-[[5-chloro-2-[[(7S)-4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-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]+	539.25318	233.3
[M+Na]+	561.23512	240.7
[M+NH4]+	556.27972	238.3
[M+K]+	577.20906	238.5
[M-H]-	537.23862	239.8
[M+Na-2H]-	559.22057	234.0
[M]+	538.24535	236.1
[M]-	538.24645	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.25318

233.3

[M+Na]+

561.23512

240.7

[M+NH4]+

556.27972

238.3

[M+K]+

577.20906

238.5

[M-H]-

537.23862

239.8

[M+Na-2H]-

559.22057

234.0

[M]+

538.24535

236.1

[M]-

538.24645

236.1

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

Cep-28122

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe