Chebi:72668 (C20H30O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)([C@H](C[C@H](C3(C)C)O)O)C

InChI

InChI=1S/C20H30O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15-18,22-23H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,18+,20+/m1/s1

InChIKey

YQESGDRIAQDEQE-ONNBHGNJSA-N

Compound name

(1S,4aR,4bR,5S,7R,8aR,10aR)-2-ethenyl-5,7-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-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]+	319.226756	175.2
[M+Na]+	341.208698	182.5
[M-H]-	317.212204	177.2
[M+NH4]+	336.253303	195.3
[M+K]+	357.182638	177.3
[M+H-H2O]+	301.216740	170.5
[M+HCOO]-	363.217681	184.4
[M+CH3COO]-	377.233331	209.4
[M+Na-2H]-	339.194146	175.1
[M]+	318.21893142	170.6
[M]-	318.22002858	170.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.226756

175.2

[M+Na]+

341.208698

182.5

[M-H]-

317.212204

177.2

[M+NH4]+

336.253303

195.3

[M+K]+

357.182638

177.3

[M+H-H2O]+

301.216740

170.5

[M+HCOO]-

363.217681

184.4

[M+CH3COO]-

377.233331

209.4

[M+Na-2H]-

339.194146

175.1

[M]+

318.21893142

170.6

[M]-

318.22002858

170.6

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

Chebi:72668

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe