PubChemLite - (5z)-7-{(1r,4s,5r,6r)-6-[(1e)-1-octen-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}-5-heptenoic acid (C20H32N2O2)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)N=N2

InChI

InChI=1S/C20H32N2O2/c1-2-3-4-5-6-9-12-16-17(19-15-18(16)21-22-19)13-10-7-8-11-14-20(23)24/h7,9-10,12,16-19H,2-6,8,11,13-15H2,1H3,(H,23,24)/b10-7-,12-9+/t16-,17-,18-,19+/m1/s1

InChIKey

SRIZDZJPKIYUPZ-IDUFWMFESA-N

Compound name

(Z)-7-[(1R,4S,5R,6R)-6-[(E)-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid

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]+	333.25365	189.9
[M+Na]+	355.23559	193.9
[M-H]-	331.23909	187.2
[M+NH4]+	350.28019	205.7
[M+K]+	371.20953	188.3
[M+H-H2O]+	315.24363	182.5
[M+HCOO]-	377.24457	204.8
[M+CH3COO]-	391.26022	209.9
[M+Na-2H]-	353.22104	186.2
[M]+	332.24582	192.9
[M]-	332.24692	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.25365

189.9

[M+Na]+

355.23559

193.9

[M-H]-

331.23909

187.2

[M+NH4]+

350.28019

205.7

[M+K]+

371.20953

188.3

[M+H-H2O]+

315.24363

182.5

[M+HCOO]-

377.24457

204.8

[M+CH3COO]-

391.26022

209.9

[M+Na-2H]-

353.22104

186.2

[M]+

332.24582

192.9

[M]-

332.24692

192.9

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

(5z)-7-{(1r,4s,5r,6r)-6-[(1e)-1-octen-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}-5-heptenoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe