PubChemLite - Nsc728563 (C28H33N7O4)

Structural Information

Molecular Formula

SMILES

CC1=CC\2=C(C=C1)N(C(=O)/C2=N\C3=NC=C(C(=N3)N)CC4=CC(=C(C(=C4)OC)OC)OC)CN5CCNCC5

InChI

InChI=1S/C28H33N7O4/c1-17-5-6-21-20(11-17)24(27(36)35(21)16-34-9-7-30-8-10-34)32-28-31-15-19(26(29)33-28)12-18-13-22(37-2)25(39-4)23(14-18)38-3/h5-6,11,13-15,30H,7-10,12,16H2,1-4H3,(H2,29,31,33)/b32-24-

InChIKey

NGLHPDWRQCUZER-TZHWMEPESA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-methyl-1-(piperazin-1-ylmethyl)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]+	532.26668	233.7
[M+Na]+	554.24862	239.3
[M-H]-	530.25212	240.5
[M+NH4]+	549.29322	233.9
[M+K]+	570.22256	231.9
[M+H-H2O]+	514.25666	219.4
[M+HCOO]-	576.25760	245.6
[M+CH3COO]-	590.27325	238.1
[M+Na-2H]-	552.23407	229.7
[M]+	531.25885	233.7
[M]-	531.25995	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.26668

233.7

[M+Na]+

554.24862

239.3

[M-H]-

530.25212

240.5

[M+NH4]+

549.29322

233.9

[M+K]+

570.22256

231.9

[M+H-H2O]+

514.25666

219.4

[M+HCOO]-

576.25760

245.6

[M+CH3COO]-

590.27325

238.1

[M+Na-2H]-

552.23407

229.7

[M]+

531.25885

233.7

[M]-

531.25995

233.7

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

Nsc728563

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe