PubChemLite - 14257-35-3 (C26H35BrO17)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)Br)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C26H35BrO17/c1-10(28)35-8-17-20(21(38-13(4)31)23(25(27)42-17)40-15(6)33)44-26-24(41-16(7)34)22(39-14(5)32)19(37-12(3)30)18(43-26)9-36-11(2)29/h17-26H,8-9H2,1-7H3/t17-,18-,19-,20-,21+,22+,23-,24-,25+,26-/m1/s1

InChIKey

NLFHLQWXGDPOME-DEZPWFOKSA-N

Compound name

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-bromooxan-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]+	699.11308	268.2
[M+Na]+	721.09502	278.5
[M-H]-	697.09852	282.5
[M+NH4]+	716.13962	291.0
[M+K]+	737.06896	273.4
[M+H-H2O]+	681.10306	279.0
[M+HCOO]-	743.10400	288.0
[M+CH3COO]-	757.11965	270.0
[M+Na-2H]-	719.08047	259.0
[M]+	698.10525	272.7
[M]-	698.10635	272.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.11308

268.2

[M+Na]+

721.09502

278.5

[M-H]-

697.09852

282.5

[M+NH4]+

716.13962

291.0

[M+K]+

737.06896

273.4

[M+H-H2O]+

681.10306

279.0

[M+HCOO]-

743.10400

288.0

[M+CH3COO]-

757.11965

270.0

[M+Na-2H]-

719.08047

259.0

[M]+

698.10525

272.7

[M]-

698.10635

272.7

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

14257-35-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe