PubChemLite - Azidopine (C27H26F3N5O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C(F)(F)F)C(=O)OCCNC(=O)C3=CC=C(C=C3)N=[N+]=[N-])C)C

InChI

InChI=1S/C27H26F3N5O5/c1-4-39-25(37)21-15(2)33-16(3)22(23(21)19-7-5-6-8-20(19)27(28,29)30)26(38)40-14-13-32-24(36)17-9-11-18(12-10-17)34-35-31/h5-12,23,33H,4,13-14H2,1-3H3,(H,32,36)

InChIKey

SWMHKFTXBOJETC-UHFFFAOYSA-N

Compound name

5-O-[2-[(4-azidobenzoyl)amino]ethyl] 3-O-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

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]+	558.19588	231.0
[M+Na]+	580.17782	233.5
[M-H]-	556.18132	236.1
[M+NH4]+	575.22242	232.4
[M+K]+	596.15176	224.1
[M+H-H2O]+	540.18586	220.8
[M+HCOO]-	602.18680	248.8
[M+CH3COO]-	616.20245	254.7
[M+Na-2H]-	578.16327	231.7
[M]+	557.18805	227.2
[M]-	557.18915	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.19588

231.0

[M+Na]+

580.17782

233.5

[M-H]-

556.18132

236.1

[M+NH4]+

575.22242

232.4

[M+K]+

596.15176

224.1

[M+H-H2O]+

540.18586

220.8

[M+HCOO]-

602.18680

248.8

[M+CH3COO]-

616.20245

254.7

[M+Na-2H]-

578.16327

231.7

[M]+

557.18805

227.2

[M]-

557.18915

227.2

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

Azidopine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe