PubChemLite - Chembl4846248 (C23H26O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC5=C3CCC=CC5=O

InChI

InChI=1S/C23H26O4/c1-22-10-8-16-15-4-2-3-5-20(24)17(15)12-19(16)23(22,26)11-9-18(22)14-6-7-21(25)27-13-14/h3,5-7,13,16,18-19,26H,2,4,8-12H2,1H3/t16-,18-,19-,22-,23+/m1/s1

InChIKey

RDOABMLJNQGVOD-PPDJZNBDSA-N

Compound name

5-[(1S,10R,11S,14R,15R)-11-hydroxy-15-methyl-7-oxo-14-tetracyclo[8.7.0.02,8.011,15]heptadeca-2(8),5-dienyl]pyran-2-one

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]+	367.19038	189.2
[M+Na]+	389.17232	196.5
[M-H]-	365.17582	198.9
[M+NH4]+	384.21692	208.8
[M+K]+	405.14626	192.4
[M+H-H2O]+	349.18036	184.5
[M+HCOO]-	411.18130	202.1
[M+CH3COO]-	425.19695	198.9
[M+Na-2H]-	387.15777	189.0
[M]+	366.18255	184.7
[M]-	366.18365	184.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.19038

189.2

[M+Na]+

389.17232

196.5

[M-H]-

365.17582

198.9

[M+NH4]+

384.21692

208.8

[M+K]+

405.14626

192.4

[M+H-H2O]+

349.18036

184.5

[M+HCOO]-

411.18130

202.1

[M+CH3COO]-

425.19695

198.9

[M+Na-2H]-

387.15777

189.0

[M]+

366.18255

184.7

[M]-

366.18365

184.7

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

Chembl4846248

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe