CID 4466134

Schembl14940816

Structural Information

Molecular Formula
C15H22N2O4
SMILES
CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N
InChI
InChI=1S/C15H22N2O4/c1-9(2)7-13(15(20)21)17-14(19)12(16)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)
InChIKey
AUEJLPRZGVVDNU-UHFFFAOYSA-N
Compound name
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

32513
Patents

294.15796 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.16524 171.5
[M+Na]+ 317.14718 173.6
[M-H]- 293.15068 171.2
[M+NH4]+ 312.19178 184.0
[M+K]+ 333.12112 172.2
[M+H-H2O]+ 277.15522 164.4
[M+HCOO]- 339.15616 188.7
[M+CH3COO]- 353.17181 205.9
[M+Na-2H]- 315.13263 168.2
[M]+ 294.15741 168.7
[M]- 294.15851 168.7
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