CID 190958

Matteuorienate a

Structural Information

Molecular Formula
C30H36O14
SMILES
CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(C)(CC(=O)O)O)O)O)O)C)O[C@@H](CC2=O)C4=CC=C(C=C4)OC)O
InChI
InChI=1S/C30H36O14/c1-13-23(35)22-17(31)9-18(15-5-7-16(40-4)8-6-15)42-28(22)14(2)27(13)44-29-26(38)25(37)24(36)19(43-29)12-41-21(34)11-30(3,39)10-20(32)33/h5-8,18-19,24-26,29,35-39H,9-12H2,1-4H3,(H,32,33)/t18-,19+,24+,25-,26+,29-,30?/m0/s1
InChIKey
SMLRKPPCBXFZQW-SKAYDIONSA-N
Compound name
3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

37
Patents

620.2105 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.21778 239.1
[M+Na]+ 643.19972 242.8
[M-H]- 619.20322 236.7
[M+NH4]+ 638.24432 240.5
[M+K]+ 659.17366 234.8
[M+H-H2O]+ 603.20776 227.9
[M+HCOO]- 665.20870 242.5
[M+CH3COO]- 679.22435 262.3
[M+Na-2H]- 641.18517 261.8
[M]+ 620.20995 249.8
[M]- 620.21105 249.8
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