PubChemLite - Cep-11981 (C28H27N7O)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C2=C(C=C(C=C2)NC3=NC=CC=N3)C4=C1C5=C(C6=CN(N=C6CC5)C)C7=C4CNC7=O

InChI

InChI=1S/C28H27N7O/c1-15(2)13-35-22-8-5-16(32-28-29-9-4-10-30-28)11-18(22)24-19-12-31-27(36)25(19)23-17(26(24)35)6-7-21-20(23)14-34(3)33-21/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H,31,36)(H,29,30,32)

InChIKey

AEULIVPVIDOLIN-UHFFFAOYSA-N

Compound name

19-methyl-3-(2-methylpropyl)-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

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]+	478.23500	215.0
[M+Na]+	500.21694	225.5
[M-H]-	476.22044	220.2
[M+NH4]+	495.26154	224.2
[M+K]+	516.19088	216.0
[M+H-H2O]+	460.22498	204.5
[M+HCOO]-	522.22592	225.9
[M+CH3COO]-	536.24157	221.9
[M+Na-2H]-	498.20239	212.4
[M]+	477.22717	218.8
[M]-	477.22827	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.23500

215.0

[M+Na]+

500.21694

225.5

[M-H]-

476.22044

220.2

[M+NH4]+

495.26154

224.2

[M+K]+

516.19088

216.0

[M+H-H2O]+

460.22498

204.5

[M+HCOO]-

522.22592

225.9

[M+CH3COO]-

536.24157

221.9

[M+Na-2H]-

498.20239

212.4

[M]+

477.22717

218.8

[M]-

477.22827

218.8

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

Cep-11981

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe