CID 468797

Chembl1790658

Structural Information

Molecular Formula
C17H31N3O4
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)CNCC=C
InChI
InChI=1S/C17H31N3O4/c1-7-9-18-10-13(21)19-15(12(5)8-2)16(22)20-14(11(3)4)17(23)24-6/h7,11-12,14-15,18H,1,8-10H2,2-6H3,(H,19,21)(H,20,22)/t12-,14-,15-/m0/s1
InChIKey
UTFNGDMYBOTWKL-QEJZJMRPSA-N
Compound name
methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]pentanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.23145 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.23873 189.4
[M+Na]+ 364.22067 189.0
[M-H]- 340.22417 188.1
[M+NH4]+ 359.26527 209.4
[M+K]+ 380.19461 189.7
[M+H-H2O]+ 324.22871 181.8
[M+HCOO]- 386.22965 198.4
[M+CH3COO]- 400.24530 224.1
[M+Na-2H]- 362.20612 182.9
[M]+ 341.23090 190.4
[M]- 341.23200 190.4
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.