CID 102064901

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

Structural Information

Molecular Formula
C32H52O10
SMILES
CC(C)CC[C@H]([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[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)C)C)O)O)O
InChI
InChI=1S/C32H52O10/c1-16(2)6-7-25(36)31(5,39)24-9-11-32(40)18-12-20(33)19-13-23(42-28-27(38)26(37)22(35)15-41-28)21(34)14-29(19,3)17(18)8-10-30(24,32)4/h12,16-17,19,21-28,34-40H,6-11,13-15H2,1-5H3/t17-,19-,21-,22+,23+,24-,25+,26-,27+,28-,29+,30+,31+,32+/m0/s1
InChIKey
YVYGCJBVFDRKJN-FSTURXHNSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-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

25
Patents

596.356 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.36328 240.3
[M+Na]+ 619.34522 239.0
[M-H]- 595.34872 237.2
[M+NH4]+ 614.38982 247.4
[M+K]+ 635.31916 238.7
[M+H-H2O]+ 579.35326 237.9
[M+HCOO]- 641.35420 229.4
[M+CH3COO]- 655.36985 253.9
[M+Na-2H]- 617.33067 255.5
[M]+ 596.35545 235.0
[M]- 596.35655 235.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe