CID 90477591

910-20-3

Structural Information

Molecular Formula
C22H32O6
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@@]([C@@]4(C(=O)CO)O)(C)O)C)O
InChI
InChI=1S/C22H32O6/c1-19-7-6-13(24)8-12(19)4-5-14-15-9-21(3,27)22(28,17(26)11-23)20(15,2)10-16(25)18(14)19/h8,14-16,18,23,25,27-28H,4-7,9-11H2,1-3H3/t14-,15-,16-,18+,19-,20-,21+,22-/m0/s1
InChIKey
LRZCDGSZWFUQMZ-JQJRACJJSA-N
Compound name
(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.21988 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.22716 193.1
[M+Na]+ 415.20910 199.7
[M-H]- 391.21260 192.7
[M+NH4]+ 410.25370 214.5
[M+K]+ 431.18304 194.4
[M+H-H2O]+ 375.21714 190.0
[M+HCOO]- 437.21808 196.6
[M+CH3COO]- 451.23373 215.5
[M+Na-2H]- 413.19455 193.8
[M]+ 392.21933 188.8
[M]- 392.22043 188.8
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

No patent data available for this compound.