CID 6477658

Chembl295096

Structural Information

Molecular Formula
C25H30N4O6
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)N2C=CC=C(C2=O)NC(=O)C
InChI
InChI=1S/C25H30N4O6/c1-3-35-23(32)14-12-19(11-13-22(26)31)28-24(33)21(16-18-8-5-4-6-9-18)29-15-7-10-20(25(29)34)27-17(2)30/h4-10,12,14-15,19,21H,3,11,13,16H2,1-2H3,(H2,26,31)(H,27,30)(H,28,33)/b14-12+/t19-,21-/m0/s1
InChIKey
RPECBPLEENPLHX-FKGBQFQVSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-(3-acetamido-2-oxopyridin-1-yl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

482.21652 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.22380 216.1
[M+Na]+ 505.20574 216.2
[M-H]- 481.20924 219.7
[M+NH4]+ 500.25034 219.8
[M+K]+ 521.17968 214.1
[M+H-H2O]+ 465.21378 205.2
[M+HCOO]- 527.21472 234.2
[M+CH3COO]- 541.23037 245.9
[M+Na-2H]- 503.19119 211.4
[M]+ 482.21597 217.4
[M]- 482.21707 217.4
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.