CID 131752723

11-alpha-o-beta-d-glucopyranosyl-16alpha-o-methylneoquassin

Structural Information

Molecular Formula
C29H44O11
SMILES
CC1C=C(C(=O)C2(C1CC3C4(C2C(C(=C(C4CC(O3)OC)C)OC)OC5C(C(C(C(O5)CO)O)O)O)C)C)OC
InChI
InChI=1S/C29H44O11/c1-12-8-16(35-5)26(34)29(4)14(12)9-18-28(3)15(10-19(36-6)39-18)13(2)23(37-7)24(25(28)29)40-27-22(33)21(32)20(31)17(11-30)38-27/h8,12,14-15,17-22,24-25,27,30-33H,9-11H2,1-7H3
InChIKey
HVJMGXBLFUQCGE-UHFFFAOYSA-N
Compound name
4,11,15-trimethoxy-2,6,14,17-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.2884 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.29568 231.5
[M+Na]+ 591.27762 238.4
[M+NH4]+ 586.32222 237.1
[M+K]+ 607.25156 232.7
[M-H]- 567.28112 233.7
[M+Na-2H]- 589.26307 226.9
[M]+ 568.28785 233.0
[M]- 568.28895 233.0
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.