PubChemLite - Actb-1003 (C27H26F5N7O3)

Structural Information

Molecular Formula

SMILES

COCC1=C(N2C(=C1C3=CC(=C(C=C3)NC(=O)NC4=C(C=CC(=C4)C(F)(F)F)F)F)C(=NC=N2)N)CN5CCOCC5

InChI

InChI=1S/C27H26F5N7O3/c1-41-13-17-22(12-38-6-8-42-9-7-38)39-24(25(33)34-14-35-39)23(17)15-2-5-20(19(29)10-15)36-26(40)37-21-11-16(27(30,31)32)3-4-18(21)28/h2-5,10-11,14H,6-9,12-13H2,1H3,(H2,33,34,35)(H2,36,37,40)

InChIKey

GZPJCJKUZPUFAL-UHFFFAOYSA-N

Compound name

1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

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]+	592.20898	240.9
[M+Na]+	614.19092	248.2
[M-H]-	590.19442	244.3
[M+NH4]+	609.23552	238.7
[M+K]+	630.16486	240.6
[M+H-H2O]+	574.19896	223.7
[M+HCOO]-	636.19990	249.4
[M+CH3COO]-	650.21555	244.2
[M+Na-2H]-	612.17637	238.4
[M]+	591.20115	236.3
[M]-	591.20225	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.20898

240.9

[M+Na]+

614.19092

248.2

[M-H]-

590.19442

244.3

[M+NH4]+

609.23552

238.7

[M+K]+

630.16486

240.6

[M+H-H2O]+

574.19896

223.7

[M+HCOO]-

636.19990

249.4

[M+CH3COO]-

650.21555

244.2

[M+Na-2H]-

612.17637

238.4

[M]+

591.20115

236.3

[M]-

591.20225

236.3

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

Actb-1003

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe