81785-29-7 (C16H22N2O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)OCC(CN[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-])O

InChI

InChI=1S/C16H22N2O7/c1-10-3-2-4-12(5-10)22-7-11(19)6-17-13-8-23-16-14(25-18(20)21)9-24-15(13)16/h2-5,11,13-17,19H,6-9H2,1H3/t11?,13-,14-,15+,16+/m0/s1

InChIKey

YMHMZPCCOGWUSA-ACMYLQPLSA-N

Compound name

[(3S,3aR,6S,6aS)-3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-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]+	355.149976	179.0
[M+Na]+	377.131918	180.8
[M-H]-	353.135424	185.8
[M+NH4]+	372.176523	191.1
[M+K]+	393.105858	177.5
[M+H-H2O]+	337.139960	177.3
[M+HCOO]-	399.140901	197.8
[M+CH3COO]-	413.156551	206.1
[M+Na-2H]-	375.117366	182.7
[M]+	354.14215142	179.6
[M]-	354.14324858	179.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.149976

179.0

[M+Na]+

377.131918

180.8

[M-H]-

353.135424

185.8

[M+NH4]+

372.176523

191.1

[M+K]+

393.105858

177.5

[M+H-H2O]+

337.139960

177.3

[M+HCOO]-

399.140901

197.8

[M+CH3COO]-

413.156551

206.1

[M+Na-2H]-

375.117366

182.7

[M]+

354.14215142

179.6

[M]-

354.14324858

179.6

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

81785-29-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe