CID 11360938

Schembl991155

Structural Information

Molecular Formula
C21H30O6
SMILES
CC(=O)[C@H]1CC[C@@]2([C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O
InChI
InChI=1S/C21H30O6/c1-10(22)11-4-5-21(27)13-7-14(23)12-6-15(24)16(25)8-19(12,2)18(13)17(26)9-20(11,21)3/h7,11-12,15-18,24-27H,4-6,8-9H2,1-3H3/t11-,12+,15-,16+,17-,18-,19+,20-,21-/m1/s1
InChIKey
AXUBMUAOVGJKLY-RUWUBIMMSA-N
Compound name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-acetyl-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

378.20422 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.21150 188.7
[M+Na]+ 401.19344 195.2
[M-H]- 377.19694 188.5
[M+NH4]+ 396.23804 208.9
[M+K]+ 417.16738 190.1
[M+H-H2O]+ 361.20148 185.7
[M+HCOO]- 423.20242 192.5
[M+CH3COO]- 437.21807 214.2
[M+Na-2H]- 399.17889 188.0
[M]+ 378.20367 183.7
[M]- 378.20477 183.7
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.