PubChemLite - 134186-18-8 (C16H20N4O7)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-])C(=O)C4=CNC(=O)C=C4

InChI

InChI=1S/C16H20N4O7/c21-13-2-1-10(7-17-13)16(22)19-5-3-18(4-6-19)11-8-25-15-12(27-20(23)24)9-26-14(11)15/h1-2,7,11-12,14-15H,3-6,8-9H2,(H,17,21)/t11-,12-,14+,15+/m0/s1

InChIKey

YLMROYSFBJRTEI-DDHJSBNISA-N

Compound name

[(3S,3aR,6S,6aS)-3-[4-(6-oxo-1H-pyridine-3-carbonyl)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]+	381.14048	182.5
[M+Na]+	403.12242	184.5
[M-H]-	379.12592	188.7
[M+NH4]+	398.16702	189.2
[M+K]+	419.09636	180.0
[M+H-H2O]+	363.13046	178.3
[M+HCOO]-	425.13140	193.8
[M+CH3COO]-	439.14705	206.2
[M+Na-2H]-	401.10787	183.6
[M]+	380.13265	177.3
[M]-	380.13375	177.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.14048

182.5

[M+Na]+

403.12242

184.5

[M-H]-

379.12592

188.7

[M+NH4]+

398.16702

189.2

[M+K]+

419.09636

180.0

[M+H-H2O]+

363.13046

178.3

[M+HCOO]-

425.13140

193.8

[M+CH3COO]-

439.14705

206.2

[M+Na-2H]-

401.10787

183.6

[M]+

380.13265

177.3

[M]-

380.13375

177.3

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

134186-18-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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