PubChemLite - (3z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[(dibutylamino)methyl]indolin-2-one (C31H39BrN6O4)

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)CN1C2=C(C=C(C=C2)Br)/C(=N/C3=NC=C(C(=N3)N)CC4=CC(=C(C(=C4)OC)OC)OC)/C1=O

InChI

InChI=1S/C31H39BrN6O4/c1-6-8-12-37(13-9-7-2)19-38-24-11-10-22(32)17-23(24)27(30(38)39)35-31-34-18-21(29(33)36-31)14-20-15-25(40-3)28(42-5)26(16-20)41-4/h10-11,15-18H,6-9,12-14,19H2,1-5H3,(H2,33,34,36)/b35-27-

InChIKey

JCAOKDMTJCPHPL-LSWMGQQCSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[(dibutylamino)methyl]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]+	639.22888	248.1
[M+Na]+	661.21082	255.1
[M-H]-	637.21432	258.6
[M+NH4]+	656.25542	252.5
[M+K]+	677.18476	242.9
[M+H-H2O]+	621.21886	240.5
[M+HCOO]-	683.21980	265.1
[M+CH3COO]-	697.23545	274.4
[M+Na-2H]-	659.19627	244.8
[M]+	638.22105	274.3
[M]-	638.22215	274.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.22888

248.1

[M+Na]+

661.21082

255.1

[M-H]-

637.21432

258.6

[M+NH4]+

656.25542

252.5

[M+K]+

677.18476

242.9

[M+H-H2O]+

621.21886

240.5

[M+HCOO]-

683.21980

265.1

[M+CH3COO]-

697.23545

274.4

[M+Na-2H]-

659.19627

244.8

[M]+

638.22105

274.3

[M]-

638.22215

274.3

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

(3z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[(dibutylamino)methyl]indolin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe