PubChemLite - 846-44-6 (C20H30O)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=C)CC=C4[C@@]3(CC[C@@H](C4)O)C

InChI

InChI=1S/C20H30O/c1-13-4-7-17-16-6-5-14-12-15(21)8-10-20(14,3)18(16)9-11-19(13,17)2/h5,15-18,21H,1,4,6-12H2,2-3H3/t15-,16-,17-,18-,19+,20-/m0/s1

InChIKey

CDCQHKMEOJJEBD-SIRBJWHBSA-N

Compound name

(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

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]+	287.23696	173.2
[M+Na]+	309.21890	178.4
[M-H]-	285.22240	176.3
[M+NH4]+	304.26350	197.0
[M+K]+	325.19284	171.6
[M+H-H2O]+	269.22694	166.9
[M+HCOO]-	331.22788	182.4
[M+CH3COO]-	345.24353	182.3
[M+Na-2H]-	307.20435	173.1
[M]+	286.22913	164.4
[M]-	286.23023	164.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

287.23696

173.2

[M+Na]+

309.21890

178.4

[M-H]-

285.22240

176.3

[M+NH4]+

304.26350

197.0

[M+K]+

325.19284

171.6

[M+H-H2O]+

269.22694

166.9

[M+HCOO]-

331.22788

182.4

[M+CH3COO]-

345.24353

182.3

[M+Na-2H]-

307.20435

173.1

[M]+

286.22913

164.4

[M]-

286.23023

164.4

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

846-44-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe