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]+ 371.20644 184.9
[M+Na]+ 393.18838 192.2
[M-H]- 369.19188 184.4
[M+NH4]+ 388.23298 194.2
[M+K]+ 409.16232 188.4
[M+H-H2O]+ 353.19642 174.6
[M+HCOO]- 415.19736 188.4
[M+CH3COO]- 429.21301 214.5
[M+Na-2H]- 391.17383 180.7
[M]+ 370.19861 177.6
[M]- 370.19971 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.