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

6
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

patents stripe