PubChemLite - [(2r,3r,4s,5r,6r)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (C26H43BrO9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H43BrO9/c1-23(2,3)19(28)32-13-14-15(34-20(29)24(4,5)6)16(35-21(30)25(7,8)9)17(18(27)33-14)36-22(31)26(10,11)12/h14-18H,13H2,1-12H3/t14-,15-,16+,17-,18+/m1/s1

InChIKey

BSDBCYHGMPHOAL-SFFUCWETSA-N

Compound name

[(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

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]+	579.21633	235.1
[M+Na]+	601.19827	243.8
[M-H]-	577.20177	245.1
[M+NH4]+	596.24287	251.9
[M+K]+	617.17221	244.9
[M+H-H2O]+	561.20631	235.0
[M+HCOO]-	623.20725	254.4
[M+CH3COO]-	637.22290	248.9
[M+Na-2H]-	599.18372	227.4
[M]+	578.20850	242.4
[M]-	578.20960	242.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.21633

235.1

[M+Na]+

601.19827

243.8

[M-H]-

577.20177

245.1

[M+NH4]+

596.24287

251.9

[M+K]+

617.17221

244.9

[M+H-H2O]+

561.20631

235.0

[M+HCOO]-

623.20725

254.4

[M+CH3COO]-

637.22290

248.9

[M+Na-2H]-

599.18372

227.4

[M]+

578.20850

242.4

[M]-

578.20960

242.4

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

[(2r,3r,4s,5r,6r)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe