CID 6477668

Chembl42989

Structural Information

Molecular Formula
C29H33N5O7
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)C
InChI
InChI=1S/C29H33N5O7/c1-4-40-25(36)13-11-21(10-12-24(30)35)31-28(38)23(17-20-8-6-5-7-9-20)34-15-14-18(2)26(29(34)39)32-27(37)22-16-19(3)41-33-22/h5-9,11,13-16,21,23H,4,10,12,17H2,1-3H3,(H2,30,35)(H,31,38)(H,32,37)/b13-11+/t21-,23-/m0/s1
InChIKey
PMLXJMVSESGFEC-QYPCTLPZSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[4-methyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

563.238 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.24528 237.2
[M+Na]+ 586.22722 237.4
[M-H]- 562.23072 244.3
[M+NH4]+ 581.27182 236.6
[M+K]+ 602.20116 236.3
[M+H-H2O]+ 546.23526 225.4
[M+HCOO]- 608.23620 253.7
[M+CH3COO]- 622.25185 261.5
[M+Na-2H]- 584.21267 230.6
[M]+ 563.23745 241.2
[M]- 563.23855 241.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe