PubChemLite - Sonolisib (C29H35NO8)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)/C(=C/N(CC=C)CC=C)/C4=C(C3=O)O)COC)C)C

InChI

InChI=1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3/b17-14+/t18-,19+,21+,28-,29-/m0/s1

InChIKey

QIUASFSNWYMDFS-NILGECQDSA-N

Compound name

[(3aR,6E,9S,9aR,10R,11aS)-6-[[bis(prop-2-enyl)amino]methylidene]-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1,4,7-trioxo-2,3,3a,9,10,11-hexahydroindeno[4,5-h]isochromen-10-yl] acetate

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]+	526.24355	217.6
[M+Na]+	548.22549	223.0
[M-H]-	524.22899	222.3
[M+NH4]+	543.27009	230.5
[M+K]+	564.19943	220.2
[M+H-H2O]+	508.23353	212.6
[M+HCOO]-	570.23447	226.2
[M+CH3COO]-	584.25012	255.2
[M+Na-2H]-	546.21094	214.8
[M]+	525.23572	222.2
[M]-	525.23682	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.24355

217.6

[M+Na]+

548.22549

223.0

[M-H]-

524.22899

222.3

[M+NH4]+

543.27009

230.5

[M+K]+

564.19943

220.2

[M+H-H2O]+

508.23353

212.6

[M+HCOO]-

570.23447

226.2

[M+CH3COO]-

584.25012

255.2

[M+Na-2H]-

546.21094

214.8

[M]+

525.23572

222.2

[M]-

525.23682

222.2

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

Sonolisib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe