CID 72696238

(2s,3r,5r,9r,10r,13r,14s,17s)-2,3,14-trihydroxy-17-[(2r,3s,5r)-3-hydroxy-2,5,6,6-tetramethyloxan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one

Structural Information

Molecular Formula
C28H44O6
SMILES
C[C@@H]1C[C@@H]([C@@](OC1(C)C)(C)[C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O
InChI
InChI=1S/C28H44O6/c1-15-11-23(32)27(6,34-24(15,2)3)22-8-10-28(33)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-33H,7-11,13-14H2,1-6H3/t15-,16+,18+,20-,21+,22+,23+,25-,26-,27-,28-/m1/s1
InChIKey
NDYZFUAVUBZOEK-TYNMLRKQSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(2R,3S,5R)-3-hydroxy-2,5,6,6-tetramethyloxan-2-yl]-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

0
Patents

476.31378 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.32106 212.7
[M+Na]+ 499.30300 219.1
[M-H]- 475.30650 215.5
[M+NH4]+ 494.34760 231.6
[M+K]+ 515.27694 214.7
[M+H-H2O]+ 459.31104 207.8
[M+HCOO]- 521.31198 210.9
[M+CH3COO]- 535.32763 218.4
[M+Na-2H]- 497.28845 211.2
[M]+ 476.31323 207.7
[M]- 476.31433 207.7
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.