PubChemLite - Barasertib (C26H31FN7O6P)

Structural Information

Molecular Formula

SMILES

CCN(CCCOC1=CC2=C(C=C1)C(=NC=N2)NC3=NNC(=C3)CC(=O)NC4=CC(=CC=C4)F)CCOP(=O)(O)O

InChI

InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)

InChIKey

GBJVVSCPOBPEIT-UHFFFAOYSA-N

Compound name

2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate

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]+	588.21303	231.2
[M+Na]+	610.19497	237.7
[M+NH4]+	605.23957	230.5
[M+K]+	626.16891	237.4
[M-H]-	586.19847	231.0
[M+Na-2H]-	608.18042	234.7
[M]+	587.20520	231.1
[M]-	587.20630	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.21303

231.2

[M+Na]+

610.19497

237.7

[M+NH4]+

605.23957

230.5

[M+K]+

626.16891

237.4

[M-H]-

586.19847

231.0

[M+Na-2H]-

608.18042

234.7

[M]+

587.20520

231.1

[M]-

587.20630

231.1

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

Barasertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe