812647-80-6 (C30H22ClN5O9)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)O[C@@H]2[C@@H]([C@](O[C@H]2N3C=CC(=O)NC3=O)(COC(=O)C4=CC(=CC=C4)Cl)N=[N+]=[N-])OC(=O)C5=CC=CC=C5

InChI

InChI=1S/C30H22ClN5O9/c31-21-13-7-12-20(16-21)26(38)42-17-30(34-35-32)24(44-28(40)19-10-5-2-6-11-19)23(43-27(39)18-8-3-1-4-9-18)25(45-30)36-15-14-22(37)33-29(36)41/h1-16,23-25H,17H2,(H,33,37,41)/t23-,24+,25-,30-/m1/s1

InChIKey

YZPWKWLXTAGEGN-FJRSXGRASA-N

Compound name

[(2R,3S,4R,5R)-2-azido-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-chlorobenzoate

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]+	632.117876	243.2
[M+Na]+	654.099818	244.9
[M-H]-	630.103324	257.6
[M+NH4]+	649.144423	241.5
[M+K]+	670.073758	238.4
[M+H-H2O]+	614.107860	233.6
[M+HCOO]-	676.108801	258.8
[M+CH3COO]-	690.124451	257.2
[M+Na-2H]-	652.085266	246.1
[M]+	631.11005142	246.3
[M]-	631.11114858	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.117876

243.2

[M+Na]+

654.099818

244.9

[M-H]-

630.103324

257.6

[M+NH4]+

649.144423

241.5

[M+K]+

670.073758

238.4

[M+H-H2O]+

614.107860

233.6

[M+HCOO]-

676.108801

258.8

[M+CH3COO]-

690.124451

257.2

[M+Na-2H]-

652.085266

246.1

[M]+

631.11005142

246.3

[M]-

631.11114858

246.3

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

812647-80-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe