PubChemLite - Nsc729683 (C34H36FN7O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)N2CCN(CC2)CN3C4=C(C=C(C=C4)F)/C(=N/C5=NC=C(C(=N5)N)CC6=CC(=C(C(=C6)OC)OC)OC)/C3=O

InChI

InChI=1S/C34H36FN7O5/c1-44-25-7-5-6-24(18-25)41-12-10-40(11-13-41)20-42-27-9-8-23(35)17-26(27)30(33(42)43)38-34-37-19-22(32(36)39-34)14-21-15-28(45-2)31(47-4)29(16-21)46-3/h5-9,15-19H,10-14,20H2,1-4H3,(H2,36,37,39)/b38-30-

InChIKey

BHYFGEYQGDCSLJ-ZREQDNEKSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-fluoro-1-[[4-(3-methoxyphenyl)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]+	642.28348	259.8
[M+Na]+	664.26542	264.9
[M-H]-	640.26892	269.3
[M+NH4]+	659.31002	255.4
[M+K]+	680.23936	257.6
[M+H-H2O]+	624.27346	242.2
[M+HCOO]-	686.27440	270.5
[M+CH3COO]-	700.29005	262.4
[M+Na-2H]-	662.25087	253.5
[M]+	641.27565	261.4
[M]-	641.27675	261.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.28348

259.8

[M+Na]+

664.26542

264.9

[M-H]-

640.26892

269.3

[M+NH4]+

659.31002

255.4

[M+K]+

680.23936

257.6

[M+H-H2O]+

624.27346

242.2

[M+HCOO]-

686.27440

270.5

[M+CH3COO]-

700.29005

262.4

[M+Na-2H]-

662.25087

253.5

[M]+

641.27565

261.4

[M]-

641.27675

261.4

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

Nsc729683

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe