CID 12442769

Chembl494049

Structural Information

Molecular Formula
C29H44O9
SMILES
C[C@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@]5([C@@]4(C[C@@H]([C@@H](C5)O)O)C)O)C)O)O)O
InChI
InChI=1S/C29H44O9/c1-14-16(15(2)38-24(14)34)10-22(32)27(5,35)21-7-9-28(36)18-11-23(33)29(37)13-20(31)19(30)12-26(29,4)17(18)6-8-25(21,28)3/h11,14-17,19-22,30-32,35-37H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,20+,21-,22+,25+,26+,27+,28+,29+/m0/s1
InChIKey
YQCOGGGDJXBMBU-JIVHLSMOSA-N
Compound name
(3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

44
Patents

536.2985 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.30578 224.4
[M+Na]+ 559.28772 228.0
[M-H]- 535.29122 224.5
[M+NH4]+ 554.33232 238.9
[M+K]+ 575.26166 225.3
[M+H-H2O]+ 519.29576 224.5
[M+HCOO]- 581.29670 219.5
[M+CH3COO]- 595.31235 241.6
[M+Na-2H]- 557.27317 222.8
[M]+ 536.29795 221.2
[M]- 536.29905 221.2
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.