CID 11157896

Delphinidin 3-o-(6-caffeoyl-beta-d-glucoside)

Structural Information

Molecular Formula
C30H27O15
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C30H26O15/c31-14-8-17(33)15-10-22(29(43-21(15)9-14)13-6-19(35)25(38)20(36)7-13)44-30-28(41)27(40)26(39)23(45-30)11-42-24(37)4-2-12-1-3-16(32)18(34)5-12/h1-10,23,26-28,30,39-41H,11H2,(H6-,31,32,33,34,35,36,37,38)/p+1/t23-,26-,27+,28-,30-/m1/s1
InChIKey
CPESTIBYQUOXSA-LHRGPQAGSA-O
Compound name
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

627.135 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.14228 235.1
[M+Na]+ 650.12422 242.9
[M-H]- 626.12772 232.7
[M+NH4]+ 645.16882 238.9
[M+K]+ 666.09816 235.9
[M+H-H2O]+ 610.13226 225.9
[M+HCOO]- 672.13320 240.8
[M+CH3COO]- 686.14885 244.7
[M+Na-2H]- 648.10967 259.6
[M]+ 627.13445 262.1
[M]- 627.13555 262.1
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