CID 15427647

(2s,3r,5s,8r,9s,10s,13s,14s,17z)-17-ethylidene-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1h-cyclopenta[a]phenanthren-16-one

Structural Information

Molecular Formula
C21H32O3
SMILES
C/C=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C
InChI
InChI=1S/C21H32O3/c1-4-14-17(22)10-16-13-6-5-12-9-18(23)19(24)11-21(12,3)15(13)7-8-20(14,16)2/h4,12-13,15-16,18-19,23-24H,5-11H2,1-3H3/b14-4+/t12-,13+,15-,16-,18+,19-,20+,21-/m0/s1
InChIKey
SNBODTQYFCSFKC-FASZDQAYSA-N
Compound name
(2S,3R,5S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.23514 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.24242 183.0
[M+Na]+ 355.22436 188.3
[M-H]- 331.22786 184.7
[M+NH4]+ 350.26896 204.6
[M+K]+ 371.19830 181.5
[M+H-H2O]+ 315.23240 178.0
[M+HCOO]- 377.23334 189.2
[M+CH3COO]- 391.24899 209.0
[M+Na-2H]- 353.20981 180.8
[M]+ 332.23459 174.6
[M]- 332.23569 174.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.