PubChemLite - .alpha.-d-mannopyranose, 2,3,4,6-tetrabenzoate 1-(2,2,2-trichloroethanimidate) (C36H28Cl3NO10)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC(=N)C(Cl)(Cl)Cl)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5

InChI

InChI=1S/C36H28Cl3NO10/c37-36(38,39)35(40)50-34-29(49-33(44)25-19-11-4-12-20-25)28(48-32(43)24-17-9-3-10-18-24)27(47-31(42)23-15-7-2-8-16-23)26(46-34)21-45-30(41)22-13-5-1-6-14-22/h1-20,26-29,34,40H,21H2/t26-,27-,28+,29+,34-/m1/s1

InChIKey

KTHFOWIANASXOK-LSPAEZJRSA-N

Compound name

[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate

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]+	740.08518	251.1
[M+Na]+	762.06712	251.0
[M-H]-	738.07062	263.7
[M+NH4]+	757.11172	246.4
[M+K]+	778.04106	251.8
[M+H-H2O]+	722.07516	240.1
[M+HCOO]-	784.07610	250.0
[M+CH3COO]-	798.09175	273.3
[M+Na-2H]-	760.05257	248.0
[M]+	739.07735	259.7
[M]-	739.07845	259.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

740.08518

251.1

[M+Na]+

762.06712

251.0

[M-H]-

738.07062

263.7

[M+NH4]+

757.11172

246.4

[M+K]+

778.04106

251.8

[M+H-H2O]+

722.07516

240.1

[M+HCOO]-

784.07610

250.0

[M+CH3COO]-

798.09175

273.3

[M+Na-2H]-

760.05257

248.0

[M]+

739.07735

259.7

[M]-

739.07845

259.7

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

.alpha.-d-mannopyranose, 2,3,4,6-tetrabenzoate 1-(2,2,2-trichloroethanimidate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe