CID 162422394

Chebi:188990

Structural Information

Molecular Formula
C27H46O4
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CCC(=O)C4)C)O)C)[C@H]([C@@H](CC(C)C)O)O
InChI
InChI=1S/C27H46O4/c1-15(2)12-24(30)25(31)16(3)19-6-7-20-18-14-23(29)22-13-17(28)8-10-27(22,5)21(18)9-11-26(19,20)4/h15-16,18-25,29-31H,6-14H2,1-5H3/t16-,18-,19+,20-,21-,22+,23-,24+,25+,26+,27+/m0/s1
InChIKey
OJTWEEFPSNPVQC-GFEZGRAESA-N
Compound name
(5S,6S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.3396 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.34688 212.2
[M+Na]+ 457.32882 211.6
[M-H]- 433.33232 210.5
[M+NH4]+ 452.37342 228.0
[M+K]+ 473.30276 206.9
[M+H-H2O]+ 417.33686 208.0
[M+HCOO]- 479.33780 210.4
[M+CH3COO]- 493.35345 230.4
[M+Na-2H]- 455.31427 203.3
[M]+ 434.33905 203.4
[M]- 434.34015 203.4
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.