PubChemLite - Vulolisib (C18H19F2N5O3S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N)NC1=CC2=C(C=C1)C3=NC(=CN3CCO2)N4[C@@H](CSC4=O)C(F)F

InChI

InChI=1S/C18H19F2N5O3S/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/t9-,12-/m0/s1

InChIKey

KEEKMOIRJUWKNK-CABZTGNLSA-N

Compound name

(2S)-2-[[2-[(4R)-4-(difluoromethyl)-2-oxo-1,3-thiazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide

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]+	424.12496	192.6
[M+Na]+	446.10690	198.2
[M-H]-	422.11040	197.0
[M+NH4]+	441.15150	202.1
[M+K]+	462.08084	199.1
[M+H-H2O]+	406.11494	183.0
[M+HCOO]-	468.11588	200.4
[M+CH3COO]-	482.13153	199.9
[M+Na-2H]-	444.09235	187.9
[M]+	423.11713	189.2
[M]-	423.11823	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.12496

192.6

[M+Na]+

446.10690

198.2

[M-H]-

422.11040

197.0

[M+NH4]+

441.15150

202.1

[M+K]+

462.08084

199.1

[M+H-H2O]+

406.11494

183.0

[M+HCOO]-

468.11588

200.4

[M+CH3COO]-

482.13153

199.9

[M+Na-2H]-

444.09235

187.9

[M]+

423.11713

189.2

[M]-

423.11823

189.2

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

Vulolisib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe