PubChemLite - Chembl438971 (C34H34N6O9)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=O)C1C(C2C(=NN(C2=O)C3=CC=CC=C3)C)C4=CN(C(=O)NC4=O)[C@H]5C[C@@H]([C@H](O5)COC(=O)C)OC(=O)C)C6=CC=CC=C6

InChI

InChI=1S/C34H34N6O9/c1-18-28(32(44)39(36-18)22-11-7-5-8-12-22)30(29-19(2)37-40(33(29)45)23-13-9-6-10-14-23)24-16-38(34(46)35-31(24)43)27-15-25(48-21(4)42)26(49-27)17-47-20(3)41/h5-14,16,25-30H,15,17H2,1-4H3,(H,35,43,46)/t25-,26+,27+,28?,29?,30?/m0/s1

InChIKey

UGAUQEVWSYKKLX-UWQDVDDDSA-N

Compound name

[(2R,3S,5R)-3-acetyloxy-5-[5-[bis(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-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]+	671.24598	245.6
[M+Na]+	693.22792	249.2
[M-H]-	669.23142	259.1
[M+NH4]+	688.27252	239.3
[M+K]+	709.20186	247.0
[M+H-H2O]+	653.23596	235.0
[M+HCOO]-	715.23690	253.3
[M+CH3COO]-	729.25255	270.6
[M+Na-2H]-	691.21337	231.2
[M]+	670.23815	250.0
[M]-	670.23925	250.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.24598

245.6

[M+Na]+

693.22792

249.2

[M-H]-

669.23142

259.1

[M+NH4]+

688.27252

239.3

[M+K]+

709.20186

247.0

[M+H-H2O]+

653.23596

235.0

[M+HCOO]-

715.23690

253.3

[M+CH3COO]-

729.25255

270.6

[M+Na-2H]-

691.21337

231.2

[M]+

670.23815

250.0

[M]-

670.23925

250.0

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

Chembl438971

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe