PubChemLite - 59495-68-0 (C32H25NO10)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)[N+](=O)[O-])OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5

InChI

InChI=1S/C32H25NO10/c34-29(21-10-4-1-5-11-21)39-20-26-27(42-30(35)22-12-6-2-7-13-22)28(43-31(36)23-14-8-3-9-15-23)32(41-26)40-25-18-16-24(17-19-25)33(37)38/h1-19,26-28,32H,20H2/t26-,27-,28-,32-/m1/s1

InChIKey

QNXRQZWUODRKJY-RBUURGHLSA-N

Compound name

[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-(4-nitrophenoxy)oxolan-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]+	584.15508	236.0
[M+Na]+	606.13702	234.0
[M-H]-	582.14052	250.6
[M+NH4]+	601.18162	235.3
[M+K]+	622.11096	230.4
[M+H-H2O]+	566.14506	227.3
[M+HCOO]-	628.14600	253.3
[M+CH3COO]-	642.16165	245.4
[M+Na-2H]-	604.12247	234.6
[M]+	583.14725	237.4
[M]-	583.14835	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.15508

236.0

[M+Na]+

606.13702

234.0

[M-H]-

582.14052

250.6

[M+NH4]+

601.18162

235.3

[M+K]+

622.11096

230.4

[M+H-H2O]+

566.14506

227.3

[M+HCOO]-

628.14600

253.3

[M+CH3COO]-

642.16165

245.4

[M+Na-2H]-

604.12247

234.6

[M]+

583.14725

237.4

[M]-

583.14835

237.4

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

59495-68-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe