PubChemLite - Chembl1095079 (C27H29BrN6O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)/N=C\3/C4=C(C=CC(=C4)Br)N(C3=O)CN5CCOCC5

InChI

InChI=1S/C27H29BrN6O5/c1-36-21-11-16(12-22(37-2)24(21)38-3)10-17-14-30-27(32-25(17)29)31-23-19-13-18(28)4-5-20(19)34(26(23)35)15-33-6-8-39-9-7-33/h4-5,11-14H,6-10,15H2,1-3H3,(H2,29,30,32)/b31-23-

InChIKey

GHGCWBBHMKDMTJ-SXBRIOAWSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-(morpholin-4-ylmethyl)indol-2-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]+	597.14558	234.9
[M+Na]+	619.12752	242.6
[M-H]-	595.13102	246.5
[M+NH4]+	614.17212	237.4
[M+K]+	635.10146	231.8
[M+H-H2O]+	579.13556	227.8
[M+HCOO]-	641.13650	247.0
[M+CH3COO]-	655.15215	242.0
[M+Na-2H]-	617.11297	232.8
[M]+	596.13775	255.5
[M]-	596.13885	255.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.14558

234.9

[M+Na]+

619.12752

242.6

[M-H]-

595.13102

246.5

[M+NH4]+

614.17212

237.4

[M+K]+

635.10146

231.8

[M+H-H2O]+

579.13556

227.8

[M+HCOO]-

641.13650

247.0

[M+CH3COO]-

655.15215

242.0

[M+Na-2H]-

617.11297

232.8

[M]+

596.13775

255.5

[M]-

596.13885

255.5

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

Chembl1095079

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe