CID 44698

L-histidine, n-(3-bis(2-chloroethyl)amino-4-methylbenzoyl)-, sodium salt

Structural Information

Molecular Formula
C18H22Cl2N4O3
SMILES
CC1=C(C=C(C=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C18H22Cl2N4O3/c1-12-2-3-13(8-16(12)24(6-4-19)7-5-20)17(25)23-15(18(26)27)9-14-10-21-11-22-14/h2-3,8,10-11,15H,4-7,9H2,1H3,(H,21,22)(H,23,25)(H,26,27)/t15-/m0/s1
InChIKey
IOENRUQAQDRNNU-HNNXBMFYSA-N
Compound name
(2S)-2-[[3-[bis(2-chloroethyl)amino]-4-methylbenzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.1069 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.11418 193.8
[M+Na]+ 435.09612 202.5
[M+NH4]+ 430.14072 197.9
[M+K]+ 451.07006 199.4
[M-H]- 411.09962 194.2
[M+Na-2H]- 433.08157 197.1
[M]+ 412.10635 195.1
[M]- 412.10745 195.1
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.