CID 131752911

9-hydroxy-7-megastigmen-3-one glucoside

Structural Information

Molecular Formula
C19H32O7
SMILES
CC1CC(=O)CC(C1/C=C/C(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C
InChI
InChI=1S/C19H32O7/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/h5-6,10-11,13-18,20,22-24H,7-9H2,1-4H3/b6-5+
InChIKey
NLPBBNGDXNHAJP-AATRIKPKSA-N
Compound name
3,3,5-trimethyl-4-[(E)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

372.2148 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.22208 187.9
[M+Na]+ 395.20402 191.6
[M-H]- 371.20752 189.0
[M+NH4]+ 390.24862 198.6
[M+K]+ 411.17796 190.0
[M+H-H2O]+ 355.21206 182.8
[M+HCOO]- 417.21300 195.4
[M+CH3COO]- 431.22865 212.8
[M+Na-2H]- 393.18947 183.2
[M]+ 372.21425 185.1
[M]- 372.21535 185.1
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