CID 6477663

Chembl44567

Structural Information

Molecular Formula
C28H31N5O7
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)C3=NOC(=C3)C
InChI
InChI=1S/C28H31N5O7/c1-3-39-25(35)14-12-20(11-13-24(29)34)30-27(37)23(17-19-8-5-4-6-9-19)33-15-7-10-21(28(33)38)31-26(36)22-16-18(2)40-32-22/h4-10,12,14-16,20,23H,3,11,13,17H2,1-2H3,(H2,29,34)(H,30,37)(H,31,36)/b14-12+/t20-,23-/m0/s1
InChIKey
HKJMCGWFMMWZMS-YIGWSHRMSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

549.22235 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.22963 232.1
[M+Na]+ 572.21157 231.9
[M-H]- 548.21507 239.0
[M+NH4]+ 567.25617 231.8
[M+K]+ 588.18551 230.9
[M+H-H2O]+ 532.21961 220.2
[M+HCOO]- 594.22055 249.0
[M+CH3COO]- 608.23620 257.2
[M+Na-2H]- 570.19702 226.8
[M]+ 549.22180 235.4
[M]- 549.22290 235.4
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.