CID 190959

Matteuorienate b

Structural Information

Molecular Formula
C29H34O13
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=CC=C4)O
InChI
InChI=1S/C29H34O13/c1-13-22(34)21-16(30)9-17(15-7-5-4-6-8-15)40-27(21)14(2)26(13)42-28-25(37)24(36)23(35)18(41-28)12-39-20(33)11-29(3,38)10-19(31)32/h4-8,17-18,23-25,28,34-38H,9-12H2,1-3H3,(H,31,32)/t17-,18+,23+,24-,25+,28-,29?/m0/s1
InChIKey
GFQPYMAACFELLT-IZPXHLOXSA-N
Compound name
3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-6,8-dimethyl-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

590.19995 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.20723 233.6
[M+Na]+ 613.18917 234.2
[M-H]- 589.19267 236.9
[M+NH4]+ 608.23377 230.1
[M+K]+ 629.16311 237.6
[M+H-H2O]+ 573.19721 224.4
[M+HCOO]- 635.19815 234.1
[M+CH3COO]- 649.21380 255.3
[M+Na-2H]- 611.17462 256.7
[M]+ 590.19940 245.4
[M]- 590.20050 245.4
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.