PubChemLite - Sambacolignoside (C43H54O22)

Structural Information

Molecular Formula

SMILES

C/C=C/1\C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OC45COC(C4COC5C6=CC(=C(C=C6)O)OC)C7=CC(=C(C=C7)O)OC)O)O)O

InChI

InChI=1S/C43H54O22/c1-5-20-21(22(39(54)57-4)14-60-40(20)64-41-35(52)33(50)31(48)28(13-44)62-41)12-30(47)58-16-29-32(49)34(51)36(53)42(63-29)65-43-17-61-37(18-6-8-24(45)26(10-18)55-2)23(43)15-59-38(43)19-7-9-25(46)27(11-19)56-3/h5-11,14,21,23,28-29,31-38,40-42,44-46,48-53H,12-13,15-17H2,1-4H3/b20-5+

InChIKey

URBPIXMUXQEKHZ-DENHBWNVSA-N

Compound name

methyl (5E)-4-[2-[[6-[[3,6-bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	923.31795	290.5
[M+Na]+	945.29989	292.3
[M-H]-	921.30339	291.5
[M+NH4]+	940.34449	292.8
[M+K]+	961.27383	295.5
[M+H-H2O]+	905.30793	286.6
[M+HCOO]-	967.30887	293.4
[M+CH3COO]-	981.32452	296.0
[M+Na-2H]-	943.28534	311.8
[M]+	922.31012	300.2
[M]-	922.31122	300.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

923.31795

290.5

[M+Na]+

945.29989

292.3

[M-H]-

921.30339

291.5

[M+NH4]+

940.34449

292.8

[M+K]+

961.27383

295.5

[M+H-H2O]+

905.30793

286.6

[M+HCOO]-

967.30887

293.4

[M+CH3COO]-

981.32452

296.0

[M+Na-2H]-

943.28534

311.8

[M]+

922.31012

300.2

[M]-

922.31122

300.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sambacolignoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe