PubChemLite - Dtxsid101147197 (C23H32O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3(CC1=CC[C@@H]4[C@@H]2CC[C@]5([C@H]4CC[C@]5(C#C)O)C)OCCO3

InChI

InChI=1S/C23H32O3/c1-4-22(24)10-8-19-17-6-5-16-15-23(25-13-14-26-23)12-11-20(16,2)18(17)7-9-21(19,22)3/h1,5,17-19,24H,6-15H2,2-3H3/t17-,18+,19+,20+,21+,22+/m1/s1

InChIKey

BWEWWHQUVVQNTN-GUCLMQHLSA-N

Compound name

(8'R,9'S,10'R,13'S,14'S,17'R)-17'-ethynyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-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]+	357.24242	185.4
[M+Na]+	379.22436	197.3
[M-H]-	355.22786	190.2
[M+NH4]+	374.26896	207.1
[M+K]+	395.19830	183.2
[M+H-H2O]+	339.23240	174.0
[M+HCOO]-	401.23334	188.1
[M+CH3COO]-	415.24899	193.3
[M+Na-2H]-	377.20981	185.8
[M]+	356.23459	175.1
[M]-	356.23569	175.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.24242

185.4

[M+Na]+

379.22436

197.3

[M-H]-

355.22786

190.2

[M+NH4]+

374.26896

207.1

[M+K]+

395.19830

183.2

[M+H-H2O]+

339.23240

174.0

[M+HCOO]-

401.23334

188.1

[M+CH3COO]-

415.24899

193.3

[M+Na-2H]-

377.20981

185.8

[M]+

356.23459

175.1

[M]-

356.23569

175.1

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

Dtxsid101147197

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe