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]+	367.190376	189.2
[M+Na]+	389.172318	196.5
[M-H]-	365.175824	198.9
[M+NH4]+	384.216923	208.8
[M+K]+	405.146258	192.4
[M+H-H2O]+	349.180360	184.5
[M+HCOO]-	411.181301	202.1
[M+CH3COO]-	425.196951	198.9
[M+Na-2H]-	387.157766	189.0
[M]+	366.18255142	184.7
[M]-	366.18364858	184.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.190376

189.2

[M+Na]+

389.172318

196.5

[M-H]-

365.175824

198.9

[M+NH4]+

384.216923

208.8

[M+K]+

405.146258

192.4

[M+H-H2O]+

349.180360

184.5

[M+HCOO]-

411.181301

202.1

[M+CH3COO]-

425.196951

198.9

[M+Na-2H]-

387.157766

189.0

[M]+

366.18255142

184.7

[M]-

366.18364858

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