PubChemLite - Nsc729687 (C27H29FN6O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)/N=C\3/C4=C(C=CC(=C4)F)N(C3=O)CN5CCCC5

InChI

InChI=1S/C27H29FN6O4/c1-36-21-11-16(12-22(37-2)24(21)38-3)10-17-14-30-27(32-25(17)29)31-23-19-13-18(28)6-7-20(19)34(26(23)35)15-33-8-4-5-9-33/h6-7,11-14H,4-5,8-10,15H2,1-3H3,(H2,29,30,32)/b31-23-

InChIKey

QQZDCQURZHNFQO-SXBRIOAWSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-fluoro-1-(pyrrolidin-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]+	521.23073	225.9
[M+Na]+	543.21267	233.1
[M-H]-	519.21617	235.2
[M+NH4]+	538.25727	230.7
[M+K]+	559.18661	226.8
[M+H-H2O]+	503.22071	212.5
[M+HCOO]-	565.22165	242.4
[M+CH3COO]-	579.23730	232.6
[M+Na-2H]-	541.19812	220.2
[M]+	520.22290	228.5
[M]-	520.22400	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.23073

225.9

[M+Na]+

543.21267

233.1

[M-H]-

519.21617

235.2

[M+NH4]+

538.25727

230.7

[M+K]+

559.18661

226.8

[M+H-H2O]+

503.22071

212.5

[M+HCOO]-

565.22165

242.4

[M+CH3COO]-

579.23730

232.6

[M+Na-2H]-

541.19812

220.2

[M]+

520.22290

228.5

[M]-

520.22400

228.5

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

Nsc729687

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe