CID 49767966

L-methionine, n-[(2-naphthalenyloxy)acetyl]-l-alanyl-, methyl ester

Structural Information

Molecular Formula
C21H26N2O5S
SMILES
C[C@@H](C(=O)N[C@@H](CCSC)C(=O)OC)NC(=O)COC1=CC2=CC=CC=C2C=C1
InChI
InChI=1S/C21H26N2O5S/c1-14(20(25)23-18(10-11-29-3)21(26)27-2)22-19(24)13-28-17-9-8-15-6-4-5-7-16(15)12-17/h4-9,12,14,18H,10-11,13H2,1-3H3,(H,22,24)(H,23,25)/t14-,18-/m0/s1
InChIKey
BYWLCTLGZIYGBN-KSSFIOAISA-N
Compound name
methyl (2S)-4-methylsulfanyl-2-[[(2S)-2-[(2-naphthalen-2-yloxyacetyl)amino]propanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.15625 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.16353 199.5
[M+Na]+ 441.14547 200.5
[M-H]- 417.14897 201.9
[M+NH4]+ 436.19007 209.6
[M+K]+ 457.11941 198.4
[M+H-H2O]+ 401.15351 190.9
[M+HCOO]- 463.15445 212.9
[M+CH3COO]- 477.17010 229.8
[M+Na-2H]- 439.13092 197.8
[M]+ 418.15570 205.1
[M]- 418.15680 205.1
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

No patent data available for this compound.