CID 131752058

(3s,7e,9s)-9-hydroxy-4,7-megastigmadien-3-one 9-glucoside

Structural Information

Molecular Formula
C19H30O7
SMILES
CC1=CC(=O)CC(C1/C=C/C(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C
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/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/b6-5+
InChIKey
SZOPSAFLRCYJCX-AATRIKPKSA-N
Compound name
3,5,5-trimethyl-4-[(E)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

370.19916 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.20644 186.6
[M+Na]+ 393.18838 191.2
[M-H]- 369.19188 188.1
[M+NH4]+ 388.23298 197.4
[M+K]+ 409.16232 189.4
[M+H-H2O]+ 353.19642 181.3
[M+HCOO]- 415.19736 195.6
[M+CH3COO]- 429.21301 212.4
[M+Na-2H]- 391.17383 182.7
[M]+ 370.19861 185.2
[M]- 370.19971 185.2
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

No patent data available for this compound.