CID 171037431

Chebi:229949

Structural Information

Molecular Formula
C30H50O2
SMILES
C[C@H](CC[C@H]1C(O1)(C)C)[C@H]2CC[C@@]3([C@@]2(CC[C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)C)C
InChI
InChI=1S/C30H50O2/c1-19(9-14-25-27(4,5)32-25)20-15-16-30(8)23-12-10-21-22(11-13-24(31)26(21,2)3)28(23,6)17-18-29(20,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t19-,20-,22-,23-,24+,25+,28+,29-,30+/m1/s1
InChIKey
FKLMMFZHGLDEMF-CUGODZHQSA-N
Compound name
(3S,8R,9R,10S,13R,14S,17R)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.38107 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.388346 205.7
[M+Na]+ 465.370288 212.2
[M-H]- 441.373794 212.2
[M+NH4]+ 460.414893 222.8
[M+K]+ 481.344228 210.1
[M+H-H2O]+ 425.378330 201.1
[M+HCOO]- 487.379271 207.5
[M+CH3COO]- 501.394921 212.7
[M+Na-2H]- 463.355736 203.7
[M]+ 442.38052142 206.9
[M]- 442.38161858 206.9
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.