CID 155860

Solagenin

Structural Information

Molecular Formula
C27H42O4
SMILES
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CCC(=O)C6)C)O)C)C)OC1
InChI
InChI=1S/C27H42O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-16,18-24,29H,5-14H2,1-4H3/t15-,16-,18+,19-,20-,21+,22-,23-,24-,25+,26-,27+/m0/s1
InChIKey
KALHZODBSBGPIA-VIWRHHLTSA-N
Compound name
(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,18S,19S)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

430.30832 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.31560 206.8
[M+Na]+ 453.29754 210.9
[M-H]- 429.30104 212.6
[M+NH4]+ 448.34214 226.6
[M+K]+ 469.27148 205.6
[M+H-H2O]+ 413.30558 200.3
[M+HCOO]- 475.30652 206.1
[M+CH3COO]- 489.32217 212.9
[M+Na-2H]- 451.28299 201.3
[M]+ 430.30777 198.2
[M]- 430.30887 198.2
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