CID 85225214

5-megastigmen-7-yne-3,9-diol 3-glucoside

Structural Information

Molecular Formula
C19H30O7
SMILES
CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)C#CC(C)O
InChI
InChI=1S/C19H30O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,7-9H2,1-4H3
InChIKey
XIRQNNSWPUAAHR-UHFFFAOYSA-N
Compound name
2-[4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.19916 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.206436 184.9
[M+Na]+ 393.188378 192.2
[M-H]- 369.191884 184.4
[M+NH4]+ 388.232983 194.2
[M+K]+ 409.162318 188.4
[M+H-H2O]+ 353.196420 174.6
[M+HCOO]- 415.197361 188.4
[M+CH3COO]- 429.213011 214.5
[M+Na-2H]- 391.173826 180.7
[M]+ 370.19861142 177.6
[M]- 370.19970858 177.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.