CID 102405

3386-04-7

Structural Information

Molecular Formula
C22H32O3
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC(=CCO)[C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C
InChI
InChI=1S/C22H32O3/c1-13-10-16-17-5-4-14(7-9-23)22(17,3)12-19(25)20(16)21(2)8-6-15(24)11-18(13)21/h7,11,13,16-17,19-20,23,25H,4-6,8-10,12H2,1-3H3/t13-,16-,17-,19-,20+,21-,22+/m0/s1
InChIKey
URZZKSAZQICNQI-BNWDEUASSA-N
Compound name
(6S,8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.23514 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.24242 185.9
[M+Na]+ 367.22436 191.8
[M-H]- 343.22786 187.9
[M+NH4]+ 362.26896 207.1
[M+K]+ 383.19830 184.7
[M+H-H2O]+ 327.23240 180.7
[M+HCOO]- 389.23334 193.3
[M+CH3COO]- 403.24899 211.5
[M+Na-2H]- 365.20981 184.2
[M]+ 344.23459 179.3
[M]- 344.23569 179.3
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.