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

literature stripe

Patent stripe

patents stripe