PubChemLite - Dptpp-2-ismn (C19H27N3O5S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCSC2=CC=CC=C2)[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4O[N+](=O)[O-]

InChI

InChI=1S/C19H27N3O5S/c23-22(24)27-17-14-26-18-16(13-25-19(17)18)21-10-8-20(9-11-21)7-4-12-28-15-5-2-1-3-6-15/h1-3,5-6,16-19H,4,7-14H2/t16-,17-,18+,19+/m0/s1

InChIKey

IHHFECHILHHROD-INDMIFKZSA-N

Compound name

[(3S,3aR,6S,6aS)-3-[4-(3-phenylsulfanylpropyl)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]+	410.17442	194.7
[M+Na]+	432.15636	195.9
[M-H]-	408.15986	202.4
[M+NH4]+	427.20096	203.3
[M+K]+	448.13030	190.8
[M+H-H2O]+	392.16440	191.3
[M+HCOO]-	454.16534	204.1
[M+CH3COO]-	468.18099	213.5
[M+Na-2H]-	430.14181	193.8
[M]+	409.16659	192.8
[M]-	409.16769	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.17442

194.7

[M+Na]+

432.15636

195.9

[M-H]-

408.15986

202.4

[M+NH4]+

427.20096

203.3

[M+K]+

448.13030

190.8

[M+H-H2O]+

392.16440

191.3

[M+HCOO]-

454.16534

204.1

[M+CH3COO]-

468.18099

213.5

[M+Na-2H]-

430.14181

193.8

[M]+

409.16659

192.8

[M]-

409.16769

192.8

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

Dptpp-2-ismn

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe