CID 127053212

Chembl3793940

Structural Information

Molecular Formula
C29H46O9
SMILES
CC(=O)OC(C)(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O
InChI
InChI=1S/C29H46O9/c1-15(30)38-25(2,3)9-8-23(35)28(6,36)22-7-10-29(37)17-12-18(31)16-11-19(32)20(33)13-26(16,4)24(17)21(34)14-27(22,29)5/h12,16,19-24,32-37H,7-11,13-14H2,1-6H3/t16-,19+,20-,21+,22-,23+,24+,26-,27+,28+,29+/m0/s1
InChIKey
CSIOSPOYAIWNMK-MWPSDTLYSA-N
Compound name
[(5R,6R)-5,6-dihydroxy-2-methyl-6-[(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

538.3142 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.32148 227.1
[M+Na]+ 561.30342 228.2
[M-H]- 537.30692 222.3
[M+NH4]+ 556.34802 238.9
[M+K]+ 577.27736 226.6
[M+H-H2O]+ 521.31146 226.7
[M+HCOO]- 583.31240 221.2
[M+CH3COO]- 597.32805 242.1
[M+Na-2H]- 559.28887 227.1
[M]+ 538.31365 224.7
[M]- 538.31475 224.7
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