CID 25195385

Salvianin

Structural Information

Molecular Formula
C42H41O24
SMILES
C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O
InChI
InChI=1S/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1
InChIKey
PJBHNEIXNNZROX-QBMVVDGVSA-O
Compound name
3-[[(2R,3S,4R,5R,6S)-3-(2-carboxyacetyl)oxy-6-[3-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)chromenylium-5-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

37
Patents

929.1988 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.206076 284.5
[M+Na]+ 952.188018 288.2
[M-H]- 928.191524 286.7
[M+NH4]+ 947.232623 288.1
[M+K]+ 968.161958 281.1
[M+H-H2O]+ 912.196060 276.4
[M+HCOO]- 974.197001 288.8
[M+CH3COO]- 988.212651 291.5
[M+Na-2H]- 950.173466 312.5
[M]+ 929.19825142 312.3
[M]- 929.19934858 312.3
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