CID 163115661

[(2s,3r,5s,9r,10r,13r,14r,17r)-2-acetyloxy-17-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

Structural Information

Molecular Formula
C31H48O6
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(C[C@@H]([C@@H](C4)OC(=O)C)OC(=O)C)C)C)[C@@H](CCC(C)C)O
InChI
InChI=1S/C31H48O6/c1-17(2)8-11-26(34)18(3)22-9-10-23-21-14-27(35)25-15-28(36-19(4)32)29(37-20(5)33)16-31(25,7)24(21)12-13-30(22,23)6/h14,17-18,22-26,28-29,34H,8-13,15-16H2,1-7H3/t18-,22+,23-,24-,25+,26+,28+,29-,30+,31+/m0/s1
InChIKey
YDJFQXQEYWCOLA-RCNOFZQISA-N
Compound name
[(2S,3R,5S,9R,10R,13R,14R,17R)-2-acetyloxy-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.3451 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.35238 227.4
[M+Na]+ 539.33432 227.4
[M-H]- 515.33782 228.2
[M+NH4]+ 534.37892 241.1
[M+K]+ 555.30826 224.6
[M+H-H2O]+ 499.34236 222.8
[M+HCOO]- 561.34330 228.3
[M+CH3COO]- 575.35895 249.6
[M+Na-2H]- 537.31977 217.8
[M]+ 516.34455 226.1
[M]- 516.34565 226.1
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.