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]+ 329.21114 183.8
[M+Na]+ 351.19308 194.3
[M-H]- 327.19658 185.1
[M+NH4]+ 346.23768 203.5
[M+K]+ 367.16702 180.7
[M+H-H2O]+ 311.20112 173.5
[M+HCOO]- 373.20206 187.9
[M+CH3COO]- 387.21771 191.1
[M+Na-2H]- 349.17853 182.7
[M]+ 328.20331 172.5
[M]- 328.20441 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.