CID 74976921

Cyanidin 3-o-[b-d-xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-d-glucopyranosyl-(1->6)]-b-d-galactopyranoside]

Structural Information

Molecular Formula
C39H43O22
SMILES
C1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)COC6C(C(C(C(O6)COC(=O)C7=CC=C(C=C7)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C39H42O22/c40-16-4-1-14(2-5-16)36(53)54-12-25-28(47)30(49)33(52)37(59-25)56-13-26-29(48)31(50)35(61-38-32(51)27(46)22(45)11-55-38)39(60-26)58-24-10-18-20(43)8-17(41)9-23(18)57-34(24)15-3-6-19(42)21(44)7-15/h1-10,22,25-33,35,37-39,45-52H,11-13H2,(H4-,40,41,42,43,44,53)/p+1
InChIKey
NKWMVPVTAGESHZ-UHFFFAOYSA-O
Compound name
[6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

863.2246 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.231876 274.0
[M+Na]+ 886.213818 280.0
[M-H]- 862.217324 272.2
[M+NH4]+ 881.258423 277.6
[M+K]+ 902.187758 275.8
[M+H-H2O]+ 846.221860 270.6
[M+HCOO]- 908.222801 278.6
[M+CH3COO]- 922.238451 281.6
[M+Na-2H]- 884.199266 302.5
[M]+ 863.22405142 299.2
[M]- 863.22514858 299.2
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.