PubChemLite - Chembl399157 (C20H30O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCCC([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)(C)C

InChI

InChI=1S/C20H30O3/c1-11-12-6-7-13-19(4)9-5-8-18(2,3)14(19)10-15(21)20(13,16(11)22)17(12)23/h12-15,17,21,23H,1,5-10H2,2-4H3/t12-,13-,14+,15+,17+,19-,20-/m0/s1

InChIKey

VDKAWCFXCLMFBY-IPDBMXHFSA-N

Compound name

(1R,2R,4R,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-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]+	319.22676	177.1
[M+Na]+	341.20870	183.9
[M-H]-	317.21220	178.7
[M+NH4]+	336.25330	201.6
[M+K]+	357.18264	177.5
[M+H-H2O]+	301.21674	172.7
[M+HCOO]-	363.21768	183.7
[M+CH3COO]-	377.23333	186.0
[M+Na-2H]-	339.19415	177.3
[M]+	318.21893	170.9
[M]-	318.22003	170.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.22676

177.1

[M+Na]+

341.20870

183.9

[M-H]-

317.21220

178.7

[M+NH4]+

336.25330

201.6

[M+K]+

357.18264

177.5

[M+H-H2O]+

301.21674

172.7

[M+HCOO]-

363.21768

183.7

[M+CH3COO]-

377.23333

186.0

[M+Na-2H]-

339.19415

177.3

[M]+

318.21893

170.9

[M]-

318.22003

170.9

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

Chembl399157

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe