CID 90479591

Salviadelphin cation

Structural Information

Molecular Formula
C42H41O26
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O
InChI
InChI=1S/C42H40O26/c43-17-8-23-18(24(9-17)64-42-38(60)36(58)40(68-32(54)12-29(50)51)27(67-42)14-62-31(53)11-28(48)49)10-25(39(63-23)16-6-21(46)33(55)22(47)7-16)65-41-37(59)35(57)34(56)26(66-41)13-61-30(52)4-2-15-1-3-19(44)20(45)5-15/h1-10,26-27,34-38,40-42,56-60H,11-14H2,(H7-,43,44,45,46,47,48,49,50,51,52,55)/p+1/t26-,27-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1
InChIKey
ISORUJJVGRWMCI-KJEREKKNSA-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-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

961.1886 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.19588 287.8
[M+Na]+ 984.17782 291.5
[M-H]- 960.18132 290.6
[M+NH4]+ 979.22242 291.4
[M+K]+ 1000.1518 284.7
[M+H-H2O]+ 944.18586 280.9
[M+HCOO]- 1006.1868 292.0
[M+CH3COO]- 1020.2025 294.6
[M+Na-2H]- 982.16327 316.5
[M]+ 961.18805 313.6
[M]- 961.18915 313.6
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.