CID 22315

5996-03-2

Structural Information

Molecular Formula
C27H38O7
SMILES
CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)OC(=O)C)O)C)C
InChI
InChI=1S/C27H38O7/c1-15(28)33-19-7-9-25(3)18(12-19)5-6-21-20(25)8-10-26(4)24(17-11-23(30)32-14-17)22(34-16(2)29)13-27(21,26)31/h11,18-22,24,31H,5-10,12-14H2,1-4H3/t18-,19+,20?,21?,22+,24+,25+,26-,27+/m1/s1
InChIKey
ANNNOIZFDGPVNC-UZGQUCAOSA-N
Compound name
[(3S,5R,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

43
Patents

474.26175 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.26903 211.6
[M+Na]+ 497.25097 216.1
[M+NH4]+ 492.29557 221.3
[M+K]+ 513.22491 210.7
[M-H]- 473.25447 213.2
[M+Na-2H]- 495.23642 210.9
[M]+ 474.26120 212.6
[M]- 474.26230 212.6
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