PubChemLite - Db449 (C27H37N7O)

Structural Information

Molecular Formula

SMILES

CN(C)CCCN=C(C1=CC=C(C=C1)C2=CN=C(O2)C3=CC=C(C=C3)C(=NCCCN(C)C)N)N

InChI

InChI=1S/C27H37N7O/c1-33(2)17-5-15-30-25(28)21-9-7-20(8-10-21)24-19-32-27(35-24)23-13-11-22(12-14-23)26(29)31-16-6-18-34(3)4/h7-14,19H,5-6,15-18H2,1-4H3,(H2,28,30)(H2,29,31)

InChIKey

RSXUGUCYKIZGCT-UHFFFAOYSA-N

Compound name

N'-[3-(dimethylamino)propyl]-4-[2-[4-[N'-[3-(dimethylamino)propyl]carbamimidoyl]phenyl]-1,3-oxazol-5-yl]benzenecarboximidamide

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]+	476.31325	225.6
[M+Na]+	498.29519	226.1
[M-H]-	474.29869	238.1
[M+NH4]+	493.33979	232.2
[M+K]+	514.26913	224.7
[M+H-H2O]+	458.30323	212.4
[M+HCOO]-	520.30417	252.5
[M+CH3COO]-	534.31982	263.8
[M+Na-2H]-	496.28064	223.6
[M]+	475.30542	228.3
[M]-	475.30652	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.31325

225.6

[M+Na]+

498.29519

226.1

[M-H]-

474.29869

238.1

[M+NH4]+

493.33979

232.2

[M+K]+

514.26913

224.7

[M+H-H2O]+

458.30323

212.4

[M+HCOO]-

520.30417

252.5

[M+CH3COO]-

534.31982

263.8

[M+Na-2H]-

496.28064

223.6

[M]+

475.30542

228.3

[M]-

475.30652

228.3

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

Db449

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe