PubChemLite - Chembl474818 (C20H25N3O6)

Structural Information

Molecular Formula

SMILES

CC1=C(N=NN1CC2=CC=CC=C2)C(=O)OC[C@@H]3[C@@H]4[C@H]([C@@H](O3)OC)OC(O4)(C)C

InChI

InChI=1S/C20H25N3O6/c1-12-15(21-22-23(12)10-13-8-6-5-7-9-13)18(24)26-11-14-16-17(19(25-4)27-14)29-20(2,3)28-16/h5-9,14,16-17,19H,10-11H2,1-4H3/t14-,16-,17-,19-/m1/s1

InChIKey

GAEDQJDBLVKRNQ-KLICCBINSA-N

Compound name

[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1-benzyl-5-methyltriazole-4-carboxylate

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]+	404.18163	191.1
[M+Na]+	426.16357	199.1
[M-H]-	402.16707	200.8
[M+NH4]+	421.20817	202.2
[M+K]+	442.13751	200.3
[M+H-H2O]+	386.17161	185.1
[M+HCOO]-	448.17255	206.1
[M+CH3COO]-	462.18820	221.1
[M+Na-2H]-	424.14902	188.2
[M]+	403.17380	199.4
[M]-	403.17490	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.18163

191.1

[M+Na]+

426.16357

199.1

[M-H]-

402.16707

200.8

[M+NH4]+

421.20817

202.2

[M+K]+

442.13751

200.3

[M+H-H2O]+

386.17161

185.1

[M+HCOO]-

448.17255

206.1

[M+CH3COO]-

462.18820

221.1

[M+Na-2H]-

424.14902

188.2

[M]+

403.17380

199.4

[M]-

403.17490

199.4

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

Chembl474818

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe