CID 145865059

Anthocyanin a5

Structural Information

Molecular Formula
C44H46O25
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=O)C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)C6=CC(=C(C=C6)O)O)COC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O)O)O
InChI
InChI=1S/C44H46O25/c45-19-5-1-17(2-6-19)3-8-31(52)61-15-29-35(56)37(58)41(69-42-38(59)33(54)24(49)14-63-42)44(68-29)66-27-12-21-25(64-40(27)18-4-7-22(47)23(48)9-18)10-20(46)11-26(21)65-43-39(60)36(57)34(55)28(67-43)16-62-32(53)13-30(50)51/h1-12,24,28-29,33-39,41-45,47-49,54-60H,13-16H2,(H,50,51)/b8-3+/t24-,28-,29-,33+,34-,35-,36+,37+,38-,39-,41-,42+,43-,44-/m1/s1
InChIKey
HMAMQDGNKVYFBD-VTWMCPGXSA-N
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

974.2328 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.24008 297.5
[M+Na]+ 997.22202 299.9
[M-H]- 973.22552 298.6
[M+NH4]+ 992.26662 299.7
[M+K]+ 1013.1960 294.7
[M+H-H2O]+ 957.23006 291.5
[M+HCOO]- 1019.2310 300.2
[M+CH3COO]- 1033.2467 302.6
[M+Na-2H]- 995.20747 323.8
[M]+ 974.23225 311.6
[M]- 974.23335 311.6
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.