CID 446984

1-(3-carbamimidoyl-benzyl)-4-methyl-1h-indole-2-carboxylic acid 3,5-dimethyl-benzylamide

Structural Information

Molecular Formula
C27H28N4O
SMILES
CC1=C2C=C(N(C2=CC=C1)CC3=CC(=CC=C3)C(=N)N)C(=O)NCC4=CC(=CC(=C4)C)C
InChI
InChI=1S/C27H28N4O/c1-17-10-18(2)12-21(11-17)15-30-27(32)25-14-23-19(3)6-4-9-24(23)31(25)16-20-7-5-8-22(13-20)26(28)29/h4-14H,15-16H2,1-3H3,(H3,28,29)(H,30,32)
InChIKey
JSQZLEYFOOSZPU-UHFFFAOYSA-N
Compound name
1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-methylindole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

424.22632 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.233596 207.6
[M+Na]+ 447.215538 214.4
[M-H]- 423.219044 217.3
[M+NH4]+ 442.260143 218.0
[M+K]+ 463.189478 207.0
[M+H-H2O]+ 407.223580 197.2
[M+HCOO]- 469.224521 230.1
[M+CH3COO]- 483.240171 216.3
[M+Na-2H]- 445.200986 206.6
[M]+ 424.22577142 208.2
[M]- 424.22686858 208.2
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

patents stripe