CID 500588

(4r)-4-(n-{(1s)-1-[n-((1s)-2-{(2s)-2-[n-(3,3,3-trifluoro-2-oxo-1-propylpropyl)carbamoyl]pyrrolidinyl}-1-(methylethyl)-2-oxoethyl)carbamoyl]-2-methylbutyl}carbamoyl)-4-[(2s)-2-(acetylamino)-3-carboxypropanoylamino]butanoic acid

Structural Information

Molecular Formula
C33H51F3N6O11
SMILES
CCCC(C(=O)C(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C33H51F3N6O11/c1-7-10-19(27(48)33(34,35)36)38-30(51)22-11-9-14-42(22)32(53)25(16(3)4)40-31(52)26(17(5)8-2)41-28(49)20(12-13-23(44)45)39-29(50)21(15-24(46)47)37-18(6)43/h16-17,19-22,25-26H,7-15H2,1-6H3,(H,37,43)(H,38,51)(H,39,50)(H,40,52)(H,41,49)(H,44,45)(H,46,47)/t17-,19?,20+,21-,22-,25-,26-/m0/s1
InChIKey
CJIJBSHMRKHSGE-QRFRIBBJSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.3568 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.36408 259.7
[M+Na]+ 787.34602 256.8
[M-H]- 763.34952 264.9
[M+NH4]+ 782.39062 261.7
[M+K]+ 803.31996 251.7
[M+H-H2O]+ 747.35406 238.2
[M+HCOO]- 809.35500 262.5
[M+CH3COO]- 823.37065 298.9
[M+Na-2H]- 785.33147 291.2
[M]+ 764.35625 292.9
[M]- 764.35735 292.9
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.