CID 6476894

Chembl329335

Structural Information

Molecular Formula
C28H36FN5O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)F)NC(=O)[C@H](C(C)C)NC(=O)C2=NOC(=C2)C
InChI
InChI=1S/C28H36FN5O7/c1-5-40-24(36)13-11-20(10-12-23(30)35)31-26(37)21(15-18-6-8-19(29)9-7-18)32-28(39)25(16(2)3)33-27(38)22-14-17(4)41-34-22/h6-9,11,13-14,16,20-21,25H,5,10,12,15H2,1-4H3,(H2,30,35)(H,31,37)(H,32,39)(H,33,38)/b13-11+/t20-,21-,25-/m0/s1
InChIKey
UFMNDOUAXQOQTP-DNFIYLLGSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

573.2599 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.26718 242.3
[M+Na]+ 596.24912 239.1
[M-H]- 572.25262 245.3
[M+NH4]+ 591.29372 242.3
[M+K]+ 612.22306 240.3
[M+H-H2O]+ 556.25716 231.0
[M+HCOO]- 618.25810 256.5
[M+CH3COO]- 632.27375 266.7
[M+Na-2H]- 594.23457 231.9
[M]+ 573.25935 243.7
[M]- 573.26045 243.7
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