CID 6475740

Phe-dmdp

Structural Information

Molecular Formula
C17H21N3O6
SMILES
COC(=O)/C=C/C(=O)NCC(C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N
InChI
InChI=1S/C17H21N3O6/c1-26-15(22)8-7-14(21)19-10-13(17(24)25)20-16(23)12(18)9-11-5-3-2-4-6-11/h2-8,12-13H,9-10,18H2,1H3,(H,19,21)(H,20,23)(H,24,25)/b8-7+/t12-,13?/m0/s1
InChIKey
KTJVMZOMGLTFEK-IBMUPAJRSA-N
Compound name
2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

363.14304 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.15032 185.3
[M+Na]+ 386.13226 185.6
[M-H]- 362.13576 185.7
[M+NH4]+ 381.17686 194.6
[M+K]+ 402.10620 185.0
[M+H-H2O]+ 346.14030 176.7
[M+HCOO]- 408.14124 204.4
[M+CH3COO]- 422.15689 219.5
[M+Na-2H]- 384.11771 181.9
[M]+ 363.14249 183.7
[M]- 363.14359 183.7
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

No patent data available for this compound.