CID 177652288

Chembl5573901

Structural Information

Molecular Formula
C30H42O6
SMILES
C[C@H](/C=C/[C@H](C)C(C)(CO)O)[C@H]1C[C@@H](C2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3C[C@H]([C@]12C)O)C)OC(=O)C
InChI
InChI=1S/C30H42O6/c1-17(7-8-18(2)29(5,35)16-31)23-14-25(36-19(3)32)27-22-10-9-20-13-21(33)11-12-28(20,4)24(22)15-26(34)30(23,27)6/h7-10,13,17-18,23-26,31,34-35H,11-12,14-16H2,1-6H3/b8-7+/t17-,18+,23-,24+,25+,26-,28+,29?,30+/m1/s1
InChIKey
WIJSONMGGRMVEO-OZDJCPRISA-N
Compound name
[(9R,10R,12R,13R,15S,17R)-17-[(E,2R,5S)-6,7-dihydroxy-5,6-dimethylhept-3-en-2-yl]-12-hydroxy-10,13-dimethyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-15-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.29813 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.30541 223.3
[M+Na]+ 521.28735 225.8
[M-H]- 497.29085 223.0
[M+NH4]+ 516.33195 236.9
[M+K]+ 537.26129 221.3
[M+H-H2O]+ 481.29539 219.4
[M+HCOO]- 543.29633 225.0
[M+CH3COO]- 557.31198 240.5
[M+Na-2H]- 519.27280 219.1
[M]+ 498.29758 222.1
[M]- 498.29868 222.1
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.