PubChemLite - Chembl4455314 (C20H30O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@H](C([C@H]1CC[C@]34[C@H]2C[C@H]([C@H](C3=O)O)C(=C)C4)(C)C)O

InChI

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

InChIKey

AIFHXVUCHSMHAK-AKGTUPFUSA-N

Compound name

(1S,4S,6R,9R,10S,12S,13R)-6,13-dihydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-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	176.6
[M+Na]+	341.20870	181.1
[M-H]-	317.21220	173.0
[M+NH4]+	336.25330	200.8
[M+K]+	357.18264	175.0
[M+H-H2O]+	301.21674	169.3
[M+HCOO]-	363.21768	176.2
[M+CH3COO]-	377.23333	183.2
[M+Na-2H]-	339.19415	181.4
[M]+	318.21893	172.4
[M]-	318.22003	172.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.22676

176.6

[M+Na]+

341.20870

181.1

[M-H]-

317.21220

173.0

[M+NH4]+

336.25330

200.8

[M+K]+

357.18264

175.0

[M+H-H2O]+

301.21674

169.3

[M+HCOO]-

363.21768

176.2

[M+CH3COO]-

377.23333

183.2

[M+Na-2H]-

339.19415

181.4

[M]+

318.21893

172.4

[M]-

318.22003

172.4

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

Chembl4455314

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe