CID 102064900

(2s,3r,5r,9r,10r,13r,14s,17s)-2,14-dihydroxy-10,13-dimethyl-17-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-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
C32H52O11
SMILES
C[C@]12CC[C@H]3C(=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@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O
InChI
InChI=1S/C32H52O11/c1-28(2,39)9-8-24(36)31(5,40)23-7-11-32(41)17-12-19(33)18-13-22(43-27-26(38)25(37)21(35)15-42-27)20(34)14-29(18,3)16(17)6-10-30(23,32)4/h12,16,18,20-27,34-41H,6-11,13-15H2,1-5H3/t16-,18-,20-,21+,22+,23-,24+,25-,26+,27-,29+,30+,31+,32+/m0/s1
InChIKey
TWFDWCNWDDFMIA-FTKCGTHVSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,14-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-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

22
Patents

612.35095 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.35823 237.2
[M+Na]+ 635.34017 241.2
[M-H]- 611.34367 233.2
[M+NH4]+ 630.38477 237.8
[M+K]+ 651.31411 236.3
[M+H-H2O]+ 595.34821 224.0
[M+HCOO]- 657.34915 239.8
[M+CH3COO]- 671.36480 254.6
[M+Na-2H]- 633.32562 254.8
[M]+ 612.35040 239.3
[M]- 612.35150 239.3
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