CID 40459

L-n-(3-(bis(2-chloroethyl)amino)-4-methylbenzoyl)histidine dihydrochloride

Structural Information

Molecular Formula
C20H28N4O3
SMILES
CCCN(CCC)C1=C(C=CC(=C1)C(=O)N2C=C(N=C2)CC(C(=O)O)N)C
InChI
InChI=1S/C20H28N4O3/c1-4-8-23(9-5-2)18-10-15(7-6-14(18)3)19(25)24-12-16(22-13-24)11-17(21)20(26)27/h6-7,10,12-13,17H,4-5,8-9,11,21H2,1-3H3,(H,26,27)
InChIKey
BUJDCNLEZURUOF-UHFFFAOYSA-N
Compound name
2-amino-3-[1-[3-(dipropylamino)-4-methylbenzoyl]imidazol-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.21616 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.22344 192.6
[M+Na]+ 395.20538 196.4
[M-H]- 371.20888 196.3
[M+NH4]+ 390.24998 202.8
[M+K]+ 411.17932 193.7
[M+H-H2O]+ 355.21342 182.9
[M+HCOO]- 417.21436 211.6
[M+CH3COO]- 431.23001 225.6
[M+Na-2H]- 393.19083 188.6
[M]+ 372.21561 194.7
[M]- 372.21671 194.7
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.