CID 29127

Dtxsid90939956

Structural Information

Molecular Formula
C29H44O10
SMILES
C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O)C)O
InChI
InChI=1S/C29H44O10/c1-26-7-3-16(38-25-24(34)23(33)22(32)20(13-30)39-25)12-28(26,35)9-5-19-18(26)4-8-27(2)17(6-10-29(19,27)36)15-11-21(31)37-14-15/h11,16-20,22-25,30,32-36H,3-10,12-14H2,1-2H3/t16-,17+,18?,19?,20?,22+,23?,24?,25+,26+,27+,28-,29-/m0/s1
InChIKey
FECZMYDDHKVQIA-UGUGHJNJSA-N
Compound name
3-[(3S,5S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.29346 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.300736 226.7
[M+Na]+ 575.282678 228.7
[M-H]- 551.286184 229.9
[M+NH4]+ 570.327283 238.5
[M+K]+ 591.256618 227.0
[M+H-H2O]+ 535.290720 223.3
[M+HCOO]- 597.291661 220.5
[M+CH3COO]- 611.307311 229.7
[M+Na-2H]- 573.268126 223.2
[M]+ 552.29291142 220.9
[M]- 552.29400858 220.9
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.