CID 135524677

1h-benzimidazole-6-carboximidamide, 2-[4-[6-[6-[imino[(1-methylethyl)amino]methyl]-1h-benzimidazol-2-yl]-4-oxo-4h-1-benzopyran-2-yl]phenyl]-n-(1-methylethyl)-

Structural Information

Molecular Formula
C37H34N8O2
SMILES
CC(C)NC(=N)C1=CC2=C(C=C1)N=C(N2)C3=CC=C(C=C3)C4=CC(=O)C5=C(O4)C=CC(=C5)C6=NC7=C(N6)C=C(C=C7)C(=N)NC(C)C
InChI
InChI=1S/C37H34N8O2/c1-19(2)40-34(38)23-9-12-27-29(16-23)44-36(42-27)22-7-5-21(6-8-22)33-18-31(46)26-15-25(11-14-32(26)47-33)37-43-28-13-10-24(17-30(28)45-37)35(39)41-20(3)4/h5-20H,1-4H3,(H2,38,40)(H2,39,41)(H,42,44)(H,43,45)
InChIKey
NFGWRZPUPOUAIT-UHFFFAOYSA-N
Compound name
2-[4-[4-oxo-6-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]chromen-2-yl]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

622.28046 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.28774 241.9
[M+Na]+ 645.26968 246.7
[M-H]- 621.27318 252.7
[M+NH4]+ 640.31428 240.5
[M+K]+ 661.24362 239.5
[M+H-H2O]+ 605.27772 230.8
[M+HCOO]- 667.27866 255.4
[M+CH3COO]- 681.29431 245.9
[M+Na-2H]- 643.25513 242.0
[M]+ 622.27991 242.9
[M]- 622.28101 242.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.