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

38
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

literature stripe

Patent stripe

patents stripe