PubChemLite - 2346620-54-8 (C18H23N5O6)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)OC[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=CC(=NC3=O)N4C=NC=N4)OC(O2)(C)C

InChI

InChI=1S/C18H23N5O6/c1-10(2)16(24)26-7-11-13-14(29-18(3,4)28-13)15(27-11)22-6-5-12(21-17(22)25)23-9-19-8-20-23/h5-6,8-11,13-15H,7H2,1-4H3/t11-,13-,14-,15-/m1/s1

InChIKey

KHRVXGYHTALJEX-NMFUWQPSSA-N

Compound name

[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate

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]+	406.17211	189.9
[M+Na]+	428.15405	198.4
[M-H]-	404.15755	197.6
[M+NH4]+	423.19865	198.0
[M+K]+	444.12799	199.7
[M+H-H2O]+	388.16209	182.7
[M+HCOO]-	450.16303	202.0
[M+CH3COO]-	464.17868	199.6
[M+Na-2H]-	426.13950	185.7
[M]+	405.16428	197.1
[M]-	405.16538	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.17211

189.9

[M+Na]+

428.15405

198.4

[M-H]-

404.15755

197.6

[M+NH4]+

423.19865

198.0

[M+K]+

444.12799

199.7

[M+H-H2O]+

388.16209

182.7

[M+HCOO]-

450.16303

202.0

[M+CH3COO]-

464.17868

199.6

[M+Na-2H]-

426.13950

185.7

[M]+

405.16428

197.1

[M]-

405.16538

197.1

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

2346620-54-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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