CID 152743394

(2s,3r,5r,9r,10r,13r,14s,17s)-17-[(2s)-2,7-dihydroxy-6-methylheptan-2-yl]-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
C27H44O6
SMILES
CC(CCC[C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)CO
InChI
InChI=1S/C27H44O6/c1-16(15-28)6-5-9-26(4,32)23-8-11-27(33)18-12-20(29)19-13-21(30)22(31)14-24(19,2)17(18)7-10-25(23,27)3/h12,16-17,19,21-23,28,30-33H,5-11,13-15H2,1-4H3/t16?,17-,19-,21+,22-,23-,24+,25+,26-,27+/m0/s1
InChIKey
RRRLPWJVDIZKNK-PNCGVOCMSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2S)-2,7-dihydroxy-6-methylheptan-2-yl]-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

5
Patents

464.31378 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.32106 216.3
[M+Na]+ 487.30300 218.8
[M-H]- 463.30650 213.1
[M+NH4]+ 482.34760 232.2
[M+K]+ 503.27694 213.5
[M+H-H2O]+ 447.31104 213.5
[M+HCOO]- 509.31198 214.7
[M+CH3COO]- 523.32763 229.2
[M+Na-2H]- 485.28845 214.6
[M]+ 464.31323 211.5
[M]- 464.31433 211.5
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

patents stripe