CID 100916164

Protocyanin

Structural Information

Molecular Formula
C31H35O19
SMILES
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CCC(=O)O)O)O)O)O)O
InChI
InChI=1S/C31H34O19/c32-9-19-23(39)25(41)27(43)30(49-19)47-17-7-12(33)6-16-13(17)8-18(29(46-16)11-1-2-14(34)15(35)5-11)48-31-28(44)26(42)24(40)20(50-31)10-45-22(38)4-3-21(36)37/h1-2,5-8,19-20,23-28,30-32,39-44H,3-4,9-10H2,(H3-,33,34,35,36,37)/p+1/t19-,20-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1
InChIKey
YSQGNBNHWDRVMN-UPJXQTEWSA-O
Compound name
4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

711.17725 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.18453 250.0
[M+Na]+ 734.16647 254.4
[M-H]- 710.16997 247.1
[M+NH4]+ 729.21107 252.7
[M+K]+ 750.14041 250.0
[M+H-H2O]+ 694.17451 243.9
[M+HCOO]- 756.17545 254.2
[M+CH3COO]- 770.19110 257.9
[M+Na-2H]- 732.15192 276.3
[M]+ 711.17670 272.2
[M]- 711.17780 272.2
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