PubChemLite - Nsc728777 (C27H31FN6O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)CN1C2=C(C=C(C=C2)F)/C(=N/C3=NC=C(C(=N3)N)CC4=CC(=C(C(=C4)OC)OC)OC)/C1=O

InChI

InChI=1S/C27H31FN6O4/c1-6-33(7-2)15-34-20-9-8-18(28)13-19(20)23(26(34)35)31-27-30-14-17(25(29)32-27)10-16-11-21(36-3)24(38-5)22(12-16)37-4/h8-9,11-14H,6-7,10,15H2,1-5H3,(H2,29,30,32)/b31-23-

InChIKey

RAVPXSIIZNYXNR-SXBRIOAWSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1-(diethylaminomethyl)-5-fluoroindol-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]+	523.24638	230.7
[M+Na]+	545.22832	238.3
[M-H]-	521.23182	239.2
[M+NH4]+	540.27292	235.8
[M+K]+	561.20226	233.5
[M+H-H2O]+	505.23636	217.1
[M+HCOO]-	567.23730	250.8
[M+CH3COO]-	581.25295	262.4
[M+Na-2H]-	543.21377	227.7
[M]+	522.23855	237.7
[M]-	522.23965	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.24638

230.7

[M+Na]+

545.22832

238.3

[M-H]-

521.23182

239.2

[M+NH4]+

540.27292

235.8

[M+K]+

561.20226

233.5

[M+H-H2O]+

505.23636

217.1

[M+HCOO]-

567.23730

250.8

[M+CH3COO]-

581.25295

262.4

[M+Na-2H]-

543.21377

227.7

[M]+

522.23855

237.7

[M]-

522.23965

237.7

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

Nsc728777

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe