CID 473615

A132

Structural Information

Molecular Formula
C28H39N7
SMILES
CN(C)CCCN=C(C1=CC=C(C=C1)C2=CC=C(N2)C3=CC=C(C=C3)C(=NCCCN(C)C)N)N
InChI
InChI=1S/C28H39N7/c1-34(2)19-5-17-31-27(29)23-11-7-21(8-12-23)25-15-16-26(33-25)22-9-13-24(14-10-22)28(30)32-18-6-20-35(3)4/h7-16,33H,5-6,17-20H2,1-4H3,(H2,29,31)(H2,30,32)
InChIKey
OSZDULIHJPEMNU-UHFFFAOYSA-N
Compound name
N'-[3-(dimethylamino)propyl]-4-[5-[4-[N'-[3-(dimethylamino)propyl]carbamimidoyl]phenyl]-1H-pyrrol-2-yl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

473.3267 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.33398 221.1
[M+Na]+ 496.31592 220.7
[M-H]- 472.31942 231.5
[M+NH4]+ 491.36052 228.5
[M+K]+ 512.28986 217.1
[M+H-H2O]+ 456.32396 208.3
[M+HCOO]- 518.32490 247.1
[M+CH3COO]- 532.34055 262.1
[M+Na-2H]- 494.30137 218.2
[M]+ 473.32615 220.5
[M]- 473.32725 220.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.