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 204.4
[M+Na]+ 495.34448 211.9
[M-H]- 471.34798 213.6
[M+NH4]+ 490.38908 220.2
[M+K]+ 511.31842 210.4
[M+H-H2O]+ 455.35252 201.8
[M+HCOO]- 517.35346 204.1
[M+CH3COO]- 531.36911 211.7
[M+Na-2H]- 493.32993 201.6
[M]+ 472.35471 205.2
[M]- 472.35581 205.2
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.