CID 23640756

Methyl 4-bromo-n-[8-(hydroxyamino)-8-oxooctanoyl]-l-phenylalaninate

Structural Information

Molecular Formula
C18H25BrN2O5
SMILES
COC(=O)[C@H](CC1=CC=C(C=C1)Br)NC(=O)CCCCCCC(=O)NO
InChI
InChI=1S/C18H25BrN2O5/c1-26-18(24)15(12-13-8-10-14(19)11-9-13)20-16(22)6-4-2-3-5-7-17(23)21-25/h8-11,15,25H,2-7,12H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1
InChIKey
UPYGSQPRAHMDPD-HNNXBMFYSA-N
Compound name
methyl (2S)-3-(4-bromophenyl)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

428.09467 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.10195 193.4
[M+Na]+ 451.08389 197.6
[M-H]- 427.08739 196.3
[M+NH4]+ 446.12849 205.0
[M+K]+ 467.05783 186.3
[M+H-H2O]+ 411.09193 189.5
[M+HCOO]- 473.09287 210.2
[M+CH3COO]- 487.10852 224.0
[M+Na-2H]- 449.06934 192.4
[M]+ 428.09412 213.4
[M]- 428.09522 213.4
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