CID 46937122

N-[12-(1h-imidazol-1-yl)dodecanoyl]-l-leucine

Structural Information

Molecular Formula
C21H37N3O3
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCN1C=CN=C1
InChI
InChI=1S/C21H37N3O3/c1-18(2)16-19(21(26)27)23-20(25)12-10-8-6-4-3-5-7-9-11-14-24-15-13-22-17-24/h13,15,17-19H,3-12,14,16H2,1-2H3,(H,23,25)(H,26,27)/t19-/m0/s1
InChIKey
PSJOKLGFODYIHJ-IBGZPJMESA-N
Compound name
(2S)-2-(12-imidazol-1-yldodecanoylamino)-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

379.28348 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.29076 200.8
[M+Na]+ 402.27270 200.8
[M-H]- 378.27620 198.2
[M+NH4]+ 397.31730 210.2
[M+K]+ 418.24664 197.7
[M+H-H2O]+ 362.28074 191.1
[M+HCOO]- 424.28168 216.1
[M+CH3COO]- 438.29733 221.8
[M+Na-2H]- 400.25815 195.7
[M]+ 379.28293 204.3
[M]- 379.28403 204.3
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