CID 171392381

Chebi:231451

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5C[C@@H](OC5O)[C@H]6C(O6)(C)C)C
InChI
InChI=1S/C30H48O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,17-19,21-25,31-32H,9-16H2,1-7H3/t17-,18-,19-,21+,22-,23-,24-,25?,28+,29-,30+/m0/s1
InChIKey
DABHSVCBZNIZDT-HMNDTQSQSA-N
Compound name
(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.35526 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 206.4
[M+Na]+ 495.34448 216.2
[M+NH4]+ 490.38908 221.8
[M+K]+ 511.31842 206.8
[M-H]- 471.34798 220.5
[M+Na-2H]- 493.32993 213.0
[M]+ 472.35471 213.9
[M]- 472.35581 213.9
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.