PubChemLite - Nsc639748 (C28H28N2O11)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)N2C3=CC=CC=C3C(=O)N(C2=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C28H28N2O11/c1-15(31)37-14-22-23(38-16(2)32)24(39-17(3)33)25(40-18(4)34)27(41-22)30-21-13-9-8-12-20(21)26(35)29(28(30)36)19-10-6-5-7-11-19/h5-13,22-25,27H,14H2,1-4H3

InChIKey

SDFPPFRHBARRBF-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-(2,4-dioxo-3-phenylquinazolin-1-yl)oxan-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]+	569.17658	225.6
[M+Na]+	591.15852	230.2
[M-H]-	567.16202	233.9
[M+NH4]+	586.20312	225.1
[M+K]+	607.13246	231.8
[M+H-H2O]+	551.16656	213.2
[M+HCOO]-	613.16750	236.5
[M+CH3COO]-	627.18315	256.0
[M+Na-2H]-	589.14397	221.8
[M]+	568.16875	234.3
[M]-	568.16985	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.17658

225.6

[M+Na]+

591.15852

230.2

[M-H]-

567.16202

233.9

[M+NH4]+

586.20312

225.1

[M+K]+

607.13246

231.8

[M+H-H2O]+

551.16656

213.2

[M+HCOO]-

613.16750

236.5

[M+CH3COO]-

627.18315

256.0

[M+Na-2H]-

589.14397

221.8

[M]+

568.16875

234.3

[M]-

568.16985

234.3

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

Nsc639748

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe