CID 157279

78916-78-6

Structural Information

Molecular Formula
C30H44O6
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O)OC(=O)C)C)C)O)C
InChI
InChI=1S/C30H44O6/c1-16-13-26(36-27(33)17(16)2)30(6,34)24-10-9-22-21-8-7-19-14-20(32)15-25(35-18(3)31)29(19,5)23(21)11-12-28(22,24)4/h7,20-26,32,34H,8-15H2,1-6H3/t20-,21+,22+,23+,24+,25+,26-,28+,29+,30-/m1/s1
InChIKey
ANGCIHCSPJLGME-RKCWJGHXSA-N
Compound name
[(1S,3R,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

500.31378 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.32106 222.5
[M+Na]+ 523.30300 225.0
[M-H]- 499.30650 226.9
[M+NH4]+ 518.34760 235.3
[M+K]+ 539.27694 221.9
[M+H-H2O]+ 483.31104 216.7
[M+HCOO]- 545.31198 222.1
[M+CH3COO]- 559.32763 243.4
[M+Na-2H]- 521.28845 218.2
[M]+ 500.31323 218.2
[M]- 500.31433 218.2
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

No patent data available for this compound.