CID 131751534

D3,5-deoxytigogenin

Structural Information

Molecular Formula
C27H40O2
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CCC=C6)C)C)C)OC1
InChI
InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17-,18+,20?,21?,22?,23+,24+,25+,26+,27-/m1/s1
InChIKey
YEQBGJNMHDZXRG-UBRUKMDESA-N
Compound name
(4S,5'R,6R,7S,8R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-oxane]
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

396.30283 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.31011 200.4
[M+Na]+ 419.29205 205.3
[M-H]- 395.29555 208.0
[M+NH4]+ 414.33665 222.1
[M+K]+ 435.26599 199.5
[M+H-H2O]+ 379.30009 191.8
[M+HCOO]- 441.30103 203.9
[M+CH3COO]- 455.31668 207.7
[M+Na-2H]- 417.27750 196.7
[M]+ 396.30228 192.9
[M]- 396.30338 192.9
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

patents stripe