CID 169441605

(6r,8s,9s,10r,11s,13s,14r,17r)-17-(1,2-dihydroxyethyl)-6,11,17-trihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta(a)phenanthren-3-one

Structural Information

Molecular Formula
C21H32O6
SMILES
C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@@H]3CC[C@@]4(C(CO)O)O)C)O)O
InChI
InChI=1S/C21H32O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-18,22,24-27H,3-6,8-10H2,1-2H3/t12-,13+,15+,16-,17?,18+,19-,20-,21-/m0/s1
InChIKey
BVMVQKFXKDRESB-HYDAUNRUSA-N
Compound name
(6R,8S,9S,10R,11S,13S,14R,17R)-17-(1,2-dihydroxyethyl)-6,11,17-trihydroxy-10,13-dimethyl-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

380.21988 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.22716 191.7
[M+Na]+ 403.20910 196.8
[M-H]- 379.21260 189.8
[M+NH4]+ 398.25370 211.0
[M+K]+ 419.18304 191.5
[M+H-H2O]+ 363.21714 188.6
[M+HCOO]- 425.21808 193.9
[M+CH3COO]- 439.23373 211.5
[M+Na-2H]- 401.19455 191.0
[M]+ 380.21933 185.4
[M]- 380.22043 185.4
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

No patent data available for this compound.