CID 460172

Db 340

Structural Information

Molecular Formula
C29H38N8O
SMILES
CN(C)CCCN=C(C1=CC=C(C=C1)C2=CC=C(O2)C3=NC4=C(N3)C=C(C=C4)C(=NCCCN(C)C)N)N
InChI
InChI=1S/C29H38N8O/c1-36(2)17-5-15-32-27(30)21-9-7-20(8-10-21)25-13-14-26(38-25)29-34-23-12-11-22(19-24(23)35-29)28(31)33-16-6-18-37(3)4/h7-14,19H,5-6,15-18H2,1-4H3,(H2,30,32)(H2,31,33)(H,34,35)
InChIKey
YWIIYARXKNEYNQ-UHFFFAOYSA-N
Compound name
N'-[3-(dimethylamino)propyl]-2-[5-[4-[N'-[3-(dimethylamino)propyl]carbamimidoyl]phenyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

24
Patents

514.31683 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.32411 229.7
[M+Na]+ 537.30605 231.5
[M-H]- 513.30955 241.9
[M+NH4]+ 532.35065 235.8
[M+K]+ 553.27999 228.9
[M+H-H2O]+ 497.31409 217.4
[M+HCOO]- 559.31503 255.1
[M+CH3COO]- 573.33068 268.1
[M+Na-2H]- 535.29150 228.1
[M]+ 514.31628 233.5
[M]- 514.31738 233.5
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.