PubChemLite - Panulisib (C27H20F3N9)

Structural Information

Molecular Formula

SMILES

CC(C)(C#N)C1=NC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3N(C2=NC#N)C)C5=CC(=C(N=C5)N)C(F)(F)F

InChI

InChI=1S/C27H20F3N9/c1-26(2,13-31)22-7-5-17(11-35-22)39-23-18-8-15(16-9-19(27(28,29)30)24(33)36-10-16)4-6-20(18)34-12-21(23)38(3)25(39)37-14-32/h4-12H,1-3H3,(H2,33,36)

InChIKey

VJLRLTSXTLICIR-UHFFFAOYSA-N

Compound name

[8-[6-amino-5-(trifluoromethyl)pyridin-3-yl]-1-[6-(2-cyanopropan-2-yl)pyridin-3-yl]-3-methylimidazo[4,5-c]quinolin-2-ylidene]cyanamide

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]+	528.18668	223.1
[M+Na]+	550.16862	232.6
[M-H]-	526.17212	220.3
[M+NH4]+	545.21322	222.6
[M+K]+	566.14256	222.1
[M+H-H2O]+	510.17666	200.1
[M+HCOO]-	572.17760	225.6
[M+CH3COO]-	586.19325	223.0
[M+Na-2H]-	548.15407	220.6
[M]+	527.17885	212.5
[M]-	527.17995	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.18668

223.1

[M+Na]+

550.16862

232.6

[M-H]-

526.17212

220.3

[M+NH4]+

545.21322

222.6

[M+K]+

566.14256

222.1

[M+H-H2O]+

510.17666

200.1

[M+HCOO]-

572.17760

225.6

[M+CH3COO]-

586.19325

223.0

[M+Na-2H]-

548.15407

220.6

[M]+

527.17885

212.5

[M]-

527.17995

212.5

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

Panulisib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe