CID 5271082

2-heptenoic acid, 7-amino-4-[[(5-methyl-2-phenyl-2h-1,2,3-triazol-4-yl)carbonyl]amino]-7-oxo-, ethyl ester, (2e,4s)-

Structural Information

Molecular Formula
C19H23N5O4
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)C1=NN(N=C1C)C2=CC=CC=C2
InChI
InChI=1S/C19H23N5O4/c1-3-28-17(26)12-10-14(9-11-16(20)25)21-19(27)18-13(2)22-24(23-18)15-7-5-4-6-8-15/h4-8,10,12,14H,3,9,11H2,1-2H3,(H2,20,25)(H,21,27)/b12-10+/t14-/m0/s1
InChIKey
KHNHPHMLZQQPBX-WONIAPNHSA-N
Compound name
ethyl (E,4S)-7-amino-4-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

385.17502 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.18230 192.1
[M+Na]+ 408.16424 195.9
[M-H]- 384.16774 194.4
[M+NH4]+ 403.20884 199.9
[M+K]+ 424.13818 192.7
[M+H-H2O]+ 368.17228 181.5
[M+HCOO]- 430.17322 210.7
[M+CH3COO]- 444.18887 223.5
[M+Na-2H]- 406.14969 189.7
[M]+ 385.17447 193.7
[M]- 385.17557 193.7
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

patents stripe