PubChemLite - 134185-36-7 (C16H25N5O5)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCN2C=CN=C2)[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4O[N+](=O)[O-]

InChI

InChI=1S/C16H25N5O5/c22-21(23)26-14-11-25-15-13(10-24-16(14)15)20-8-6-18(7-9-20)3-1-4-19-5-2-17-12-19/h2,5,12-16H,1,3-4,6-11H2/t13-,14-,15+,16+/m0/s1

InChIKey

LQRBQAZGCRYSLS-CAOSSQGBSA-N

Compound name

[(3S,3aR,6S,6aS)-3-[4-(3-imidazol-1-ylpropyl)piperazin-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

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]+	368.19286	183.8
[M+Na]+	390.17480	185.2
[M-H]-	366.17830	189.7
[M+NH4]+	385.21940	192.2
[M+K]+	406.14874	181.5
[M+H-H2O]+	350.18284	178.9
[M+HCOO]-	412.18378	196.4
[M+CH3COO]-	426.19943	207.2
[M+Na-2H]-	388.16025	183.2
[M]+	367.18503	180.3
[M]-	367.18613	180.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.19286

183.8

[M+Na]+

390.17480

185.2

[M-H]-

366.17830

189.7

[M+NH4]+

385.21940

192.2

[M+K]+

406.14874

181.5

[M+H-H2O]+

350.18284

178.9

[M+HCOO]-

412.18378

196.4

[M+CH3COO]-

426.19943

207.2

[M+Na-2H]-

388.16025

183.2

[M]+

367.18503

180.3

[M]-

367.18613

180.3

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

134185-36-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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