CID 129905286

Chebumeinin b

Structural Information

Molecular Formula
C28H28O19
SMILES
C1C(C(C2=C(C(=C(C=C2C1=O)O)O)O)C(CC(=O)O)C(=O)O)C(=O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)CO
InChI
InChI=1S/C28H28O19/c29-6-15-24(22(39)23(40)28(45-15)47-26(43)7-1-12(31)19(36)13(32)2-7)46-27(44)10-4-11(30)8-3-14(33)20(37)21(38)18(8)17(10)9(25(41)42)5-16(34)35/h1-3,9-10,15,17,22-24,28-29,31-33,36-40H,4-6H2,(H,34,35)(H,41,42)/t9?,10?,15-,17?,22-,23-,24-,28+/m1/s1
InChIKey
ZZAZXNBEAVPAOP-PCKQYTBOSA-N
Compound name
2-[2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxycarbonyl-6,7,8-trihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

668.1225 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.12978 235.6
[M+Na]+ 691.11172 237.1
[M-H]- 667.11522 235.2
[M+NH4]+ 686.15632 236.9
[M+K]+ 707.08566 231.1
[M+H-H2O]+ 651.11976 223.2
[M+HCOO]- 713.12070 238.8
[M+CH3COO]- 727.13635 242.8
[M+Na-2H]- 689.09717 259.8
[M]+ 668.12195 246.7
[M]- 668.12305 246.7
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.