CID 11696368

867022-57-9

Structural Information

Molecular Formula
C17H24BrNO3
SMILES
CCCCC(=O)N(CC1=CC=C(C=C1)Br)[C@@H](C(C)C)C(=O)O
InChI
InChI=1S/C17H24BrNO3/c1-4-5-6-15(20)19(16(12(2)3)17(21)22)11-13-7-9-14(18)10-8-13/h7-10,12,16H,4-6,11H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKey
MQUSOWYDELDFBC-INIZCTEOSA-N
Compound name
(2S)-2-[(4-bromophenyl)methyl-pentanoylamino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

369.09396 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.10124 174.9
[M+Na]+ 392.08318 174.3
[M+NH4]+ 387.12778 176.9
[M+K]+ 408.05712 176.3
[M-H]- 368.08668 173.8
[M+Na-2H]- 390.06863 174.9
[M]+ 369.09341 173.0
[M]- 369.09451 173.0
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

patents stripe