CID 100965129

[(6r)-6-[(2r,3s,9s,10r,13r,14r,17r)-2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] 3-hydroxybutanoate

Structural Information

Molecular Formula
C31H48O6
SMILES
C[C@H](CCCC(C)(C)OC(=O)CC(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)C4=C[C@@H]([C@@H](C[C@]34C)O)O)C
InChI
InChI=1S/C31H48O6/c1-18(8-7-12-29(3,4)37-28(36)14-19(2)32)21-9-10-22-20-15-25(33)24-16-26(34)27(35)17-31(24,6)23(20)11-13-30(21,22)5/h15-16,18-19,21-23,26-27,32,34-35H,7-14,17H2,1-6H3/t18-,19?,21-,22+,23+,26+,27-,30-,31-/m1/s1
InChIKey
HVGPOQMKFKPULV-ZAMQEXIGSA-N
Compound name
[(6R)-6-[(2R,3S,9S,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] 3-hydroxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.3451 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.35238 229.4
[M+Na]+ 539.33432 230.0
[M-H]- 515.33782 228.2
[M+NH4]+ 534.37892 242.1
[M+K]+ 555.30826 226.1
[M+H-H2O]+ 499.34236 225.4
[M+HCOO]- 561.34330 229.0
[M+CH3COO]- 575.35895 245.0
[M+Na-2H]- 537.31977 223.8
[M]+ 516.34455 227.8
[M]- 516.34565 227.8
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.