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 212.1
[M+Na]+ 439.35464 213.0
[M-H]- 415.35814 212.2
[M+NH4]+ 434.39924 229.9
[M+K]+ 455.32858 206.4
[M+H-H2O]+ 399.36268 206.0
[M+HCOO]- 461.36362 214.6
[M+CH3COO]- 475.37927 229.3
[M+Na-2H]- 437.34009 205.0
[M]+ 416.36487 205.5
[M]- 416.36597 205.5
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.