PubChemLite - (3z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]indolin-2-one (C34H33BrF3N7O4)

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)CN5CCN(CC5)C6=CC=CC(=C6)C(F)(F)F

InChI

InChI=1S/C34H33BrF3N7O4/c1-47-27-14-20(15-28(48-2)30(27)49-3)13-21-18-40-33(42-31(21)39)41-29-25-17-23(35)7-8-26(25)45(32(29)46)19-43-9-11-44(12-10-43)24-6-4-5-22(16-24)34(36,37)38/h4-8,14-18H,9-13,19H2,1-3H3,(H2,39,40,42)/b41-29-

InChIKey

VXLDXLSXKIUYSU-VPSBLXEASA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]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]+	740.18028	272.9
[M+Na]+	762.16222	279.8
[M-H]-	738.16572	281.9
[M+NH4]+	757.20682	269.5
[M+K]+	778.13616	266.1
[M+H-H2O]+	722.17026	262.2
[M+HCOO]-	784.17120	278.2
[M+CH3COO]-	798.18685	275.6
[M+Na-2H]-	760.14767	267.3
[M]+	739.17245	288.6
[M]-	739.17355	288.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

740.18028

272.9

[M+Na]+

762.16222

279.8

[M-H]-

738.16572

281.9

[M+NH4]+

757.20682

269.5

[M+K]+

778.13616

266.1

[M+H-H2O]+

722.17026

262.2

[M+HCOO]-

784.17120

278.2

[M+CH3COO]-

798.18685

275.6

[M+Na-2H]-

760.14767

267.3

[M]+

739.17245

288.6

[M]-

739.17355

288.6

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-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]indolin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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