CID 475262

Schembl21179440

Structural Information

Molecular Formula
C27H22O19
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@H]3[C@H](C([C@H](O2)CO)OC(=O)C4=CC(=O)C(C5([C@@H]4C6=C(O5)C(=C(C=C6C(=O)O3)O)O)O)(O)O)O
InChI
InChI=1S/C27H22O19/c28-5-12-19-18(35)21(25(42-12)45-22(36)6-1-9(29)16(33)10(30)2-6)44-23(37)7-3-11(31)17(34)20-14(7)15-8(24(38)43-19)4-13(32)26(39,40)27(15,41)46-20/h1-4,12,15,18-19,21,25,28-31,33-35,39-41H,5H2/t12-,15+,18+,19?,21-,25+,27?/m1/s1
InChIKey
CXTMLIMZRPKULL-PTZFQAMCSA-N
Compound name
[(9R,18R,19S,21R,22S)-7,7,8,12,13,22-hexahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

650.0755 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.08278 240.6
[M+Na]+ 673.06472 243.1
[M-H]- 649.06822 236.9
[M+NH4]+ 668.10932 241.4
[M+K]+ 689.03866 238.5
[M+H-H2O]+ 633.07276 233.5
[M+HCOO]- 695.07370 243.2
[M+CH3COO]- 709.08935 247.1
[M+Na-2H]- 671.05017 256.7
[M]+ 650.07495 246.5
[M]- 650.07605 246.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.