PubChemLite - 4-(2,4-dinitrophenylamino)phenyl-tetra-o-butanoyl-.alpha.-d-glucopyranoside (C34H43N3O14)

Structural Information

Molecular Formula

SMILES

CCCC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])OC(=O)CCC)OC(=O)CCC)OC(=O)CCC

InChI

InChI=1S/C34H43N3O14/c1-5-9-27(38)46-20-26-31(49-28(39)10-6-2)32(50-29(40)11-7-3)33(51-30(41)12-8-4)34(48-26)47-23-16-13-21(14-17-23)35-24-18-15-22(36(42)43)19-25(24)37(44)45/h13-19,26,31-35H,5-12,20H2,1-4H3

InChIKey

RWJBAKHUMSZRCM-UHFFFAOYSA-N

Compound name

[3,4,5-tri(butanoyloxy)-6-[4-(2,4-dinitroanilino)phenoxy]oxan-2-yl]methyl butanoate

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]+	718.28178	244.5
[M+Na]+	740.26372	254.4
[M-H]-	716.26722	255.6
[M+NH4]+	735.30832	261.6
[M+K]+	756.23766	250.1
[M+H-H2O]+	700.27176	236.9
[M+HCOO]-	762.27270	262.2
[M+CH3COO]-	776.28835	270.0
[M+Na-2H]-	738.24917	235.1
[M]+	717.27395	237.1
[M]-	717.27505	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

718.28178

244.5

[M+Na]+

740.26372

254.4

[M-H]-

716.26722

255.6

[M+NH4]+

735.30832

261.6

[M+K]+

756.23766

250.1

[M+H-H2O]+

700.27176

236.9

[M+HCOO]-

762.27270

262.2

[M+CH3COO]-

776.28835

270.0

[M+Na-2H]-

738.24917

235.1

[M]+

717.27395

237.1

[M]-

717.27505

237.1

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

4-(2,4-dinitrophenylamino)phenyl-tetra-o-butanoyl-.alpha.-d-glucopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe