CID 129905285

Chebumeinin a

Structural Information

Molecular Formula
C29H30O18
SMILES
C1C(C(C2=C(C(=C(C=C2C1=O)O)O)O)C(CC(=O)O)C(=O)O)C(=O)CC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O
InChI
InChI=1S/C29H30O18/c30-12(9-5-13(31)10-6-16(34)22(38)24(40)20(10)19(9)11(27(43)44)7-18(35)36)1-2-17-23(39)25(41)26(42)29(46-17)47-28(45)8-3-14(32)21(37)15(33)4-8/h3-4,6,9,11,17,19,23,25-26,29,32-34,37-42H,1-2,5,7H2,(H,35,36)(H,43,44)/t9?,11?,17-,19?,23-,25+,26-,29+/m1/s1
InChIKey
JOWHMIJMOXTCQJ-STLPPORDSA-N
Compound name
2-[6,7,8-trihydroxy-4-oxo-2-[3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]propanoyl]-2,3-dihydro-1H-naphthalen-1-yl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

666.1432 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.15048 236.2
[M+Na]+ 689.13242 238.1
[M-H]- 665.13592 235.8
[M+NH4]+ 684.17702 237.7
[M+K]+ 705.10636 231.9
[M+H-H2O]+ 649.14046 223.7
[M+HCOO]- 711.14140 239.6
[M+CH3COO]- 725.15705 243.6
[M+Na-2H]- 687.11787 260.8
[M]+ 666.14265 248.5
[M]- 666.14375 248.5
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.