CID 85258909

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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

literature stripe

Patent stripe

patents stripe