PubChemLite - Dtxsid60282264 (C40H54O27)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)OC2C(OC(C(C2OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C40H54O27/c1-15(41)52-12-26-29(55-18(4)44)32(56-19(5)45)36(60-23(9)49)39(64-26)67-31-28(14-54-17(3)43)65-40(37(61-24(10)50)34(31)58-21(7)47)66-30-27(13-53-16(2)42)63-38(62-25(11)51)35(59-22(8)48)33(30)57-20(6)46/h26-40H,12-14H2,1-11H3

InChIKey

NNLVGZFZQQXQNW-UHFFFAOYSA-N

Compound name

[4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate

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]+	967.29248	290.6
[M+Na]+	989.27442	284.3
[M-H]-	965.27792	295.2
[M+NH4]+	984.31902	290.3
[M+K]+	1005.2484	274.3
[M+H-H2O]+	949.28246	281.1
[M+HCOO]-	1011.2834	291.2
[M+CH3COO]-	1025.2991	293.8
[M+Na-2H]-	987.25987	318.7
[M]+	966.28465	298.9
[M]-	966.28575	298.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

967.29248

290.6

[M+Na]+

989.27442

284.3

[M-H]-

965.27792

295.2

[M+NH4]+

984.31902

290.3

[M+K]+

1005.2484

274.3

[M+H-H2O]+

949.28246

281.1

[M+HCOO]-

1011.2834

291.2

[M+CH3COO]-

1025.2991

293.8

[M+Na-2H]-

987.25987

318.7

[M]+

966.28465

298.9

[M]-

966.28575

298.9

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

Dtxsid60282264

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe