PubChemLite - Nsc728566 (C29H34N6O4)

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)CN5CCCCC5

InChI

InChI=1S/C29H34N6O4/c1-18-8-9-22-21(12-18)25(28(36)35(22)17-34-10-6-5-7-11-34)32-29-31-16-20(27(30)33-29)13-19-14-23(37-2)26(39-4)24(15-19)38-3/h8-9,12,14-16H,5-7,10-11,13,17H2,1-4H3,(H2,30,31,33)/b32-25-

InChIKey

WAYWBPRVEDQOFB-MKCFTUBBSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-methyl-1-(piperidin-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]+	531.27144	234.2
[M+Na]+	553.25338	239.7
[M-H]-	529.25688	243.2
[M+NH4]+	548.29798	236.3
[M+K]+	569.22732	233.2
[M+H-H2O]+	513.26142	219.7
[M+HCOO]-	575.26236	248.5
[M+CH3COO]-	589.27801	239.5
[M+Na-2H]-	551.23883	229.8
[M]+	530.26361	235.6
[M]-	530.26471	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.27144

234.2

[M+Na]+

553.25338

239.7

[M-H]-

529.25688

243.2

[M+NH4]+

548.29798

236.3

[M+K]+

569.22732

233.2

[M+H-H2O]+

513.26142

219.7

[M+HCOO]-

575.26236

248.5

[M+CH3COO]-

589.27801

239.5

[M+Na-2H]-

551.23883

229.8

[M]+

530.26361

235.6

[M]-

530.26471

235.6

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

Nsc728566

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe