CID 145944411

Chebi:145941

Structural Information

Molecular Formula
C28H48O2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4CO)O)C)C
InChI
InChI=1S/C28H48O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h9,18-19,21-26,29-30H,6-8,10-17H2,1-5H3/t19-,21+,22-,23+,24+,25+,26+,27-,28+/m1/s1
InChIKey
IHCCUGWTVWSKGF-LVSAPHKCSA-N
Compound name
(3S,4R,5S,9R,10S,13R,14R,17R)-4-(hydroxymethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.36542 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.37270 210.3
[M+Na]+ 439.35464 216.7
[M+NH4]+ 434.39924 221.2
[M+K]+ 455.32858 207.3
[M-H]- 415.35814 211.8
[M+Na-2H]- 437.34009 209.3
[M]+ 416.36487 211.7
[M]- 416.36597 211.7
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.