CID 15954232

6-carbamoyl-4-[2-{3,3-dimethyl-2-[(5-methyl-isoxazole-3-carbonyl)-amino]-butyrylamino}-3-(4-fluoro-phenyl)-propionylamino]-hex-2-enoic acid ethyl ester

Structural Information

Molecular Formula
C29H38FN5O7
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)C)NC(=O)C2=NOC(=C2)C
InChI
InChI=1S/C29H38FN5O7/c1-6-41-24(37)14-12-20(11-13-23(31)36)32-26(38)21(16-18-7-9-19(30)10-8-18)33-28(40)25(29(3,4)5)34-27(39)22-15-17(2)42-35-22/h7-10,12,14-15,20-21,25H,6,11,13,16H2,1-5H3,(H2,31,36)(H,32,38)(H,33,40)(H,34,39)/b14-12+/t20-,21-,25+/m0/s1
InChIKey
JLSNDTHZKICTEF-JZMVPQGBSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

587.2755 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.28278 243.9
[M+Na]+ 610.26472 240.8
[M-H]- 586.26822 247.0
[M+NH4]+ 605.30932 229.3
[M+K]+ 626.23866 242.1
[M+H-H2O]+ 570.27276 233.2
[M+HCOO]- 632.27370 218.9
[M+CH3COO]- 646.28935 268.2
[M+Na-2H]- 608.25017 235.9
[M]+ 587.27495 245.6
[M]- 587.27605 245.6
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