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 182.8
[M+Na]+ 392.08318 188.9
[M-H]- 368.08668 187.7
[M+NH4]+ 387.12778 198.1
[M+K]+ 408.05712 178.5
[M+H-H2O]+ 352.09122 180.5
[M+HCOO]- 414.09216 199.1
[M+CH3COO]- 428.10781 217.5
[M+Na-2H]- 390.06863 181.2
[M]+ 369.09341 202.9
[M]- 369.09451 202.9
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