CID 5288240

N-{4-[(carboxymethyl)carbamoyl]benzoyl}-l-valyl-n-[(3s)-1,1,1-trifluoro-4-methyl-2-oxo-3-pentanyl]-l-prolinamide

Structural Information

Molecular Formula
C26H33F3N4O7
SMILES
CC(C)[C@@H](C(=O)C(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)C2=CC=C(C=C2)C(=O)NCC(=O)O
InChI
InChI=1S/C26H33F3N4O7/c1-13(2)19(21(36)26(27,28)29)31-24(39)17-6-5-11-33(17)25(40)20(14(3)4)32-23(38)16-9-7-15(8-10-16)22(37)30-12-18(34)35/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/t17-,19-,20-/m0/s1
InChIKey
MRTSIBBMOWLRPY-IHPCNDPISA-N
Compound name
2-[[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

59
Patents

570.23016 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.23744 225.6
[M+Na]+ 593.21938 222.3
[M-H]- 569.22288 224.3
[M+NH4]+ 588.26398 227.7
[M+K]+ 609.19332 223.6
[M+H-H2O]+ 553.22742 215.8
[M+HCOO]- 615.22836 209.2
[M+CH3COO]- 629.24401 260.4
[M+Na-2H]- 591.20483 214.3
[M]+ 570.22961 220.0
[M]- 570.23071 220.0
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