PubChemLite - Tri-o-benzoyl-l-rhamnopyranosyl bromide (C27H23BrO7)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H](C(O1)Br)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4

InChI

InChI=1S/C27H23BrO7/c1-17-21(33-25(29)18-11-5-2-6-12-18)22(34-26(30)19-13-7-3-8-14-19)23(24(28)32-17)35-27(31)20-15-9-4-10-16-20/h2-17,21-24H,1H3/t17-,21-,22+,23+,24?/m0/s1

InChIKey

ZNQXFYBHGDPZCZ-YRNZQLGCSA-N

Compound name

[(2S,3S,4R,5R)-4,5-dibenzoyloxy-6-bromo-2-methyloxan-3-yl] 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]+	539.07002	220.1
[M+Na]+	561.05196	224.7
[M-H]-	537.05546	233.7
[M+NH4]+	556.09656	226.3
[M+K]+	577.02590	217.2
[M+H-H2O]+	521.06000	215.3
[M+HCOO]-	583.06094	233.3
[M+CH3COO]-	597.07659	238.5
[M+Na-2H]-	559.03741	218.4
[M]+	538.06219	239.6
[M]-	538.06329	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.07002

220.1

[M+Na]+

561.05196

224.7

[M-H]-

537.05546

233.7

[M+NH4]+

556.09656

226.3

[M+K]+

577.02590

217.2

[M+H-H2O]+

521.06000

215.3

[M+HCOO]-

583.06094

233.3

[M+CH3COO]-

597.07659

238.5

[M+Na-2H]-

559.03741

218.4

[M]+

538.06219

239.6

[M]-

538.06329

239.6

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

Tri-o-benzoyl-l-rhamnopyranosyl bromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe