CID 11314822

78761-59-8

Structural Information

Molecular Formula
C22H30O5
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@H]3[C@@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C
InChI
InChI=1S/C22H30O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-17,19,23,25,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17-,19-,20+,21+,22+/m1/s1
InChIKey
WNYLPFCKNQAAMB-JPDWDDBRSA-N
Compound name
(8S,9S,10R,11R,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

374.20932 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.21660 188.3
[M+Na]+ 397.19854 195.8
[M+NH4]+ 392.24314 199.2
[M+K]+ 413.17248 187.2
[M-H]- 373.20204 188.1
[M+Na-2H]- 395.18399 189.8
[M]+ 374.20877 189.4
[M]- 374.20987 189.4
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

patents stripe