CID 14475047

600-93-1

Structural Information

Molecular Formula
C21H28O5
SMILES
C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2([C@H](CO)O)O)CCC4=CC(=O)C=C[C@]34C
InChI
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,17-18,22,25-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,17-,18+,19-,20-,21-/m0/s1
InChIKey
UMAIDVARGWSZLM-VDUMFTQRSA-N
Compound name
(8S,9S,10R,13S,14S,17R)-17-[(1S)-1,2-dihydroxyethyl]-17-hydroxy-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

360.19366 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.20094 186.3
[M+Na]+ 383.18288 192.8
[M-H]- 359.18638 187.4
[M+NH4]+ 378.22748 207.6
[M+K]+ 399.15682 187.2
[M+H-H2O]+ 343.19092 181.8
[M+HCOO]- 405.19186 193.2
[M+CH3COO]- 419.20751 210.6
[M+Na-2H]- 381.16833 187.2
[M]+ 360.19311 182.0
[M]- 360.19421 182.0
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.