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

patents stripe