CID 70698320

Salvianin(2-)

Structural Information

Molecular Formula
C42H40O24
SMILES
C1=CC(=CC=C1C2=C(C=C3C(=CC(=O)C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)O2)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/h1-12,27-28,34-38,40-43,45-46,54-58H,13-16H2,(H,47,48)(H,49,50)/b8-2+/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1
InChIKey
LIWFZGIUNNZHHB-AGRAAVAQSA-N
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-2-(4-hydroxyphenyl)-7-oxochromen-5-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

928.191 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.19828 289.1
[M+Na]+ 951.18022 292.0
[M+NH4]+ 946.22482 291.9
[M+K]+ 967.15416 296.1
[M-H]- 927.18372 287.0
[M+Na-2H]- 949.16567 315.8
[M]+ 928.19045 290.6
[M]- 928.19155 290.6
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.