CID 72193651

Malvidin 3-(6''-p-coumarylglucoside)

Structural Information

Molecular Formula
C32H31O14
SMILES
COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O
InChI
InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1/t25-,28-,29+,30-,32-/m1/s1
InChIKey
HXQOVGDXCHFLOP-KWNZYCHBSA-O
Compound name
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

24
Patents

639.1714 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.17868 242.6
[M+Na]+ 662.16062 250.6
[M-H]- 638.16412 240.5
[M+NH4]+ 657.20522 246.4
[M+K]+ 678.13456 241.8
[M+H-H2O]+ 622.16866 232.5
[M+HCOO]- 684.16960 248.1
[M+CH3COO]- 698.18525 253.7
[M+Na-2H]- 660.14607 266.5
[M]+ 639.17085 270.3
[M]- 639.17195 270.3
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

patents stripe