PubChemLite - Nsc728465 (C33H33BrClN7O4)

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)Cl

InChI

InChI=1S/C33H33BrClN7O4/c1-44-27-14-20(15-28(45-2)30(27)46-3)13-21-18-37-33(39-31(21)36)38-29-25-16-22(34)7-8-26(25)42(32(29)43)19-40-9-11-41(12-10-40)24-6-4-5-23(35)17-24/h4-8,14-18H,9-13,19H2,1-3H3,(H2,36,37,39)/b38-29-

InChIKey

RQKPHWBVIJEHHH-ZDNCSJAVSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[[4-(3-chlorophenyl)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]+	706.15388	257.9
[M+Na]+	728.13582	265.7
[M-H]-	704.13932	270.1
[M+NH4]+	723.18042	256.8
[M+K]+	744.10976	252.2
[M+H-H2O]+	688.14386	249.1
[M+HCOO]-	750.14480	263.9
[M+CH3COO]-	764.16045	262.6
[M+Na-2H]-	726.12127	253.3
[M]+	705.14605	278.8
[M]-	705.14715	278.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

706.15388

257.9

[M+Na]+

728.13582

265.7

[M-H]-

704.13932

270.1

[M+NH4]+

723.18042

256.8

[M+K]+

744.10976

252.2

[M+H-H2O]+

688.14386

249.1

[M+HCOO]-

750.14480

263.9

[M+CH3COO]-

764.16045

262.6

[M+Na-2H]-

726.12127

253.3

[M]+

705.14605

278.8

[M]-

705.14715

278.8

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

Nsc728465

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe