CID 3008182

D-methionine, n-[(2r)-2-[nitro[(phenylmethoxy)carbonyl]amino]-1-oxo-3-phenylpropyl]-, methyl ester

Structural Information

Molecular Formula
C23H27N3O7S
SMILES
COC(=O)[C@@H](CCSC)NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)OCC2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C23H27N3O7S/c1-32-22(28)19(13-14-34-2)24-21(27)20(15-17-9-5-3-6-10-17)25(26(30)31)23(29)33-16-18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3,(H,24,27)/t19-,20-/m1/s1
InChIKey
BRPWMQOAMPQATH-WOJBJXKFSA-N
Compound name
methyl (2R)-4-methylsulfanyl-2-[[(2R)-2-[nitro(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

489.15698 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.16426 215.3
[M+Na]+ 512.14620 212.3
[M-H]- 488.14970 220.6
[M+NH4]+ 507.19080 220.0
[M+K]+ 528.12014 207.5
[M+H-H2O]+ 472.15424 208.9
[M+HCOO]- 534.15518 230.9
[M+CH3COO]- 548.17083 235.1
[M+Na-2H]- 510.13165 214.3
[M]+ 489.15643 218.5
[M]- 489.15753 218.5
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

No patent data available for this compound.