CID 133554308

6'-(p-hydroxybenzoyl)mussaenosidic acid

Structural Information

Molecular Formula
C23H28O12
SMILES
C[C@]1(CC[C@@H]2[C@H]1[C@H](OC=C2C(=O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)O
InChI
InChI=1S/C23H28O12/c1-23(31)7-6-12-13(19(28)29)8-33-21(15(12)23)35-22-18(27)17(26)16(25)14(34-22)9-32-20(30)10-2-4-11(24)5-3-10/h2-5,8,12,14-18,21-22,24-27,31H,6-7,9H2,1H3,(H,28,29)/t12-,14-,15-,16-,17+,18-,21+,22+,23+/m0/s1
InChIKey
IUXOFSAPFXGQID-FWYFFURISA-N
Compound name
(1R,4aR,7R,7aR)-7-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.15808 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.16536 208.7
[M+Na]+ 519.14730 213.6
[M+NH4]+ 514.19190 210.8
[M+K]+ 535.12124 215.3
[M-H]- 495.15080 209.5
[M+Na-2H]- 517.13275 206.1
[M]+ 496.15753 208.9
[M]- 496.15863 208.9
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.