CID 129318271

55555-97-0

Structural Information

Molecular Formula
C21H28O3
SMILES
CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4[C@@H](C[C@H]3[C@@H]1CC[C@]2(C#C)O)O
InChI
InChI=1S/C21H28O3/c1-3-20-9-7-15-14-6-5-13(22)11-17(14)19(23)12-16(15)18(20)8-10-21(20,24)4-2/h2,11,14-16,18-19,23-24H,3,5-10,12H2,1H3/t14-,15-,16-,18+,19-,20+,21+/m1/s1
InChIKey
LUDPEOWAWHAHEP-JUYLZWBTSA-N
Compound name
(6R,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-6,17-dihydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.20386 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.211136 183.8
[M+Na]+ 351.193078 194.3
[M-H]- 327.196584 185.1
[M+NH4]+ 346.237683 203.5
[M+K]+ 367.167018 180.7
[M+H-H2O]+ 311.201120 173.5
[M+HCOO]- 373.202061 187.9
[M+CH3COO]- 387.217711 191.1
[M+Na-2H]- 349.178526 182.7
[M]+ 328.20331142 172.5
[M]- 328.20440858 172.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.