CID 101431681

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

Structural Information

Molecular Formula
C28H42O6
SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@H]5CC(=C)C(O5)(C)C)O)O
InChI
InChI=1S/C28H42O6/c1-15-11-23(34-24(15,2)3)27(6,32)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/h12,16,18,20-23,30-33H,1,7-11,13-14H2,2-6H3/t16-,18-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1
InChIKey
IPJLOFDOKBDRGY-IJYGRGDZSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-5,5-dimethyl-4-methylideneoxolan-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-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

474.29813 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.30541 213.8
[M+Na]+ 497.28735 219.3
[M-H]- 473.29085 216.7
[M+NH4]+ 492.33195 232.4
[M+K]+ 513.26129 214.1
[M+H-H2O]+ 457.29539 211.8
[M+HCOO]- 519.29633 213.0
[M+CH3COO]- 533.31198 232.5
[M+Na-2H]- 495.27280 212.1
[M]+ 474.29758 208.8
[M]- 474.29868 208.8
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.