CID 71526099

((4-bromophenyl)carbamoyl)-l-leucylglycine

Structural Information

Molecular Formula
C15H20BrN3O4
SMILES
CC(C)C[C@@H](C(=O)NCC(=O)O)NC(=O)NC1=CC=C(C=C1)Br
InChI
InChI=1S/C15H20BrN3O4/c1-9(2)7-12(14(22)17-8-13(20)21)19-15(23)18-11-5-3-10(16)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,17,22)(H,20,21)(H2,18,19,23)/t12-/m0/s1
InChIKey
LASJSIMHDHTROE-LBPRGKRZSA-N
Compound name
2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

69
Patents

385.06372 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.07100 181.6
[M+Na]+ 408.05294 185.9
[M-H]- 384.05644 185.0
[M+NH4]+ 403.09754 194.4
[M+K]+ 424.02688 175.1
[M+H-H2O]+ 368.06098 177.6
[M+HCOO]- 430.06192 199.1
[M+CH3COO]- 444.07757 219.7
[M+Na-2H]- 406.03839 181.0
[M]+ 385.06317 197.8
[M]- 385.06427 197.8
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