PubChemLite - Nsc679209 (C29H31N3O10)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C=C(C=C2)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)N1C4=CC=CC=C4

InChI

InChI=1S/C29H31N3O10/c1-15-30-23-12-11-20(13-22(23)29(37)32(15)21-9-7-6-8-10-21)31-28-27(41-19(5)36)26(40-18(4)35)25(39-17(3)34)24(42-28)14-38-16(2)33/h6-13,24-28,31H,14H2,1-5H3/t24-,25-,26+,27-,28-/m1/s1

InChIKey

MIAIRZLABFGYEL-RKFAPSRVSA-N

Compound name

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-methyl-4-oxo-3-phenylquinazolin-6-yl)amino]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]+	582.20818	234.0
[M+Na]+	604.19012	237.3
[M-H]-	580.19362	242.1
[M+NH4]+	599.23472	232.9
[M+K]+	620.16406	238.6
[M+H-H2O]+	564.19816	221.4
[M+HCOO]-	626.19910	245.3
[M+CH3COO]-	640.21475	262.4
[M+Na-2H]-	602.17557	230.2
[M]+	581.20035	241.8
[M]-	581.20145	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.20818

234.0

[M+Na]+

604.19012

237.3

[M-H]-

580.19362

242.1

[M+NH4]+

599.23472

232.9

[M+K]+

620.16406

238.6

[M+H-H2O]+

564.19816

221.4

[M+HCOO]-

626.19910

245.3

[M+CH3COO]-

640.21475

262.4

[M+Na-2H]-

602.17557

230.2

[M]+

581.20035

241.8

[M]-

581.20145

241.8

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

Nsc679209

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe