CID 11314822

Dtxsid001188360

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
2
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 189.4
[M+Na]+ 397.19854 196.3
[M-H]- 373.20204 190.6
[M+NH4]+ 392.24314 210.5
[M+K]+ 413.17248 190.7
[M+H-H2O]+ 357.20658 185.2
[M+HCOO]- 419.20752 195.9
[M+CH3COO]- 433.22317 214.8
[M+Na-2H]- 395.18399 189.4
[M]+ 374.20877 185.8
[M]- 374.20987 185.8
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