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]+ 435.346876 212.2
[M+Na]+ 457.328818 211.6
[M-H]- 433.332324 210.5
[M+NH4]+ 452.373423 228.0
[M+K]+ 473.302758 206.9
[M+H-H2O]+ 417.336860 208.0
[M+HCOO]- 479.337801 210.4
[M+CH3COO]- 493.353451 230.4
[M+Na-2H]- 455.314266 203.3
[M]+ 434.33905142 203.4
[M]- 434.34014858 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.