CID 54700

81186-20-1

Structural Information

Molecular Formula
C21H30N4O3
SMILES
C1CCC(CC1)N(CN(CCCC(=O)O)C(=O)C2=CC=CC=C2)C3=NCCN3
InChI
InChI=1S/C21H30N4O3/c26-19(27)12-7-15-24(20(28)17-8-3-1-4-9-17)16-25(21-22-13-14-23-21)18-10-5-2-6-11-18/h1,3-4,8-9,18H,2,5-7,10-16H2,(H,22,23)(H,26,27)
InChIKey
PSFDRSWFKUYVET-UHFFFAOYSA-N
Compound name
4-[benzoyl-[[cyclohexyl(4,5-dihydro-1H-imidazol-2-yl)amino]methyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.23178 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.23906 191.9
[M+Na]+ 409.22100 189.6
[M-H]- 385.22450 196.6
[M+NH4]+ 404.26560 199.9
[M+K]+ 425.19494 187.2
[M+H-H2O]+ 369.22904 180.6
[M+HCOO]- 431.22998 206.7
[M+CH3COO]- 445.24563 222.2
[M+Na-2H]- 407.20645 189.3
[M]+ 386.23123 185.7
[M]- 386.23233 185.7
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.