CID 6475748

Fmdp-met

Structural Information

Molecular Formula
C13H21N3O6S
SMILES
COC(=O)/C=C/C(=O)NCC(C(=O)N[C@@H](CCSC)C(=O)O)N
InChI
InChI=1S/C13H21N3O6S/c1-22-11(18)4-3-10(17)15-7-8(14)12(19)16-9(13(20)21)5-6-23-2/h3-4,8-9H,5-7,14H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/b4-3+/t8?,9-/m0/s1
InChIKey
ZXSPAFZIRPOCRZ-BPGAEJJMSA-N
Compound name
(2S)-2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

347.1151 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12238 181.2
[M+Na]+ 370.10432 181.2
[M-H]- 346.10782 177.8
[M+NH4]+ 365.14892 191.6
[M+K]+ 386.07826 180.1
[M+H-H2O]+ 330.11236 173.2
[M+HCOO]- 392.11330 193.9
[M+CH3COO]- 406.12895 215.2
[M+Na-2H]- 368.08977 175.2
[M]+ 347.11455 182.3
[M]- 347.11565 182.3
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.