117038-03-6 (C25H32N5O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)NC2=C[N+](=NO2)C(C)CC3=CC=CC=C3

InChI

InChI=1S/C25H31N5O4/c1-4-29(5-2)15-16-33-24(31)21-11-13-22(14-12-21)26-25(32)27-23-18-30(28-34-23)19(3)17-20-9-7-6-8-10-20/h6-14,18-19H,4-5,15-17H2,1-3H3,(H-,26,27,28,31,32)/p+1

InChIKey

QGRHUJSTQLCVOI-UHFFFAOYSA-O

Compound name

2-(diethylamino)ethyl 4-[[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamoylamino]benzoate

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]+	467.252696	217.2
[M+Na]+	489.234638	217.8
[M-H]-	465.238144	225.8
[M+NH4]+	484.279243	221.3
[M+K]+	505.208578	210.8
[M+H-H2O]+	449.242680	207.3
[M+HCOO]-	511.243621	237.5
[M+CH3COO]-	525.259271	236.4
[M+Na-2H]-	487.220086	219.2
[M]+	466.24487142	220.2
[M]-	466.24596858	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.252696

217.2

[M+Na]+

489.234638

217.8

[M-H]-

465.238144

225.8

[M+NH4]+

484.279243

221.3

[M+K]+

505.208578

210.8

[M+H-H2O]+

449.242680

207.3

[M+HCOO]-

511.243621

237.5

[M+CH3COO]-

525.259271

236.4

[M+Na-2H]-

487.220086

219.2

[M]+

466.24487142

220.2

[M]-

466.24596858

220.2

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

117038-03-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe