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]+ 386.182296 192.1
[M+Na]+ 408.164238 195.9
[M-H]- 384.167744 194.4
[M+NH4]+ 403.208843 199.9
[M+K]+ 424.138178 192.7
[M+H-H2O]+ 368.172280 181.5
[M+HCOO]- 430.173221 210.7
[M+CH3COO]- 444.188871 223.5
[M+Na-2H]- 406.149686 189.7
[M]+ 385.17447142 193.7
[M]- 385.17556858 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