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
2
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]+ 864.23188 274.0
[M+Na]+ 886.21382 280.0
[M-H]- 862.21732 272.2
[M+NH4]+ 881.25842 277.6
[M+K]+ 902.18776 275.8
[M+H-H2O]+ 846.22186 270.6
[M+HCOO]- 908.22280 278.6
[M+CH3COO]- 922.23845 281.6
[M+Na-2H]- 884.19927 302.5
[M]+ 863.22405 299.2
[M]- 863.22515 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.