CID 52940267

Mesocyanin

Structural Information

Molecular Formula
C27H30O16
SMILES
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,31-38H,7-8H2/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27?/m1/s1
InChIKey
DGHRYEYQEXIERL-HAHCJQHHSA-N
Compound name
3-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-7-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

610.1534 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.160676 235.3
[M+Na]+ 633.142618 238.9
[M-H]- 609.146124 230.6
[M+NH4]+ 628.187223 236.6
[M+K]+ 649.116558 235.6
[M+H-H2O]+ 593.150660 228.2
[M+HCOO]- 655.151601 238.5
[M+CH3COO]- 669.167251 242.6
[M+Na-2H]- 631.128066 258.3
[M]+ 610.15285142 244.0
[M]- 610.15394858 244.0
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.