PubChemLite - Nsc728473 (C33H34BrN7O4)

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

InChI

InChI=1S/C33H34BrN7O4/c1-43-27-16-21(17-28(44-2)30(27)45-3)15-22-19-36-33(38-31(22)35)37-29-25-18-23(34)9-10-26(25)41(32(29)42)20-39-11-13-40(14-12-39)24-7-5-4-6-8-24/h4-10,16-19H,11-15,20H2,1-3H3,(H2,35,36,38)/b37-29-

InChIKey

KXTFPWHQECDHTC-GPFIVKHLSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[(4-phenylpiperazin-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]+	672.19283	252.7
[M+Na]+	694.17477	258.9
[M-H]-	670.17827	264.8
[M+NH4]+	689.21937	251.6
[M+K]+	710.14871	246.0
[M+H-H2O]+	654.18281	243.8
[M+HCOO]-	716.18375	262.9
[M+CH3COO]-	730.19940	257.4
[M+Na-2H]-	692.16022	249.0
[M]+	671.18500	270.8
[M]-	671.18610	270.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

672.19283

252.7

[M+Na]+

694.17477

258.9

[M-H]-

670.17827

264.8

[M+NH4]+

689.21937

251.6

[M+K]+

710.14871

246.0

[M+H-H2O]+

654.18281

243.8

[M+HCOO]-

716.18375

262.9

[M+CH3COO]-

730.19940

257.4

[M+Na-2H]-

692.16022

249.0

[M]+

671.18500

270.8

[M]-

671.18610

270.8

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

Nsc728473

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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