CID 21118268

Ns00049205

Structural Information

Molecular Formula
C23H30O6
SMILES
CC(=O)OC(CO)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)O
InChI
InChI=1S/C23H30O6/c1-13(25)29-19(12-24)23(28)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h6,8,10,16-17,19-20,24,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,19?,20+,21-,22-,23-/m0/s1
InChIKey
PJACGMJBJNDALK-TVJCDXMSSA-N
Compound name
[2-hydroxy-1-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.20422 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.211496 195.1
[M+Na]+ 425.193438 200.7
[M-H]- 401.196944 197.0
[M+NH4]+ 420.238043 215.1
[M+K]+ 441.167378 196.5
[M+H-H2O]+ 385.201480 190.4
[M+HCOO]- 447.202421 202.0
[M+CH3COO]- 461.218071 220.4
[M+Na-2H]- 423.178886 194.8
[M]+ 402.20367142 193.2
[M]- 402.20476858 193.2
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.