CID 507049

(4r)-4-[n-((1s)-1-{n-[(1s)-1-(n-{(1s)-2-cyclohexyl-1-[n-(3,3,4,4,4-pentafluoro-2-oxo-1-propylbutyl)carbamoyl]ethyl}carbamoyl)-2-methylbutyl]carbamoyl}-3-methylbutyl)carbamoyl]-4-(3-carboxypropanoylamino)butanoic acid

Structural Information

Molecular Formula
C37H58F5N5O10
SMILES
CCCC(C(=O)C(C(F)(F)F)(F)F)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C37H58F5N5O10/c1-6-11-23(31(53)36(38,39)37(40,41)42)44-33(55)26(19-22-12-9-8-10-13-22)46-35(57)30(21(5)7-2)47-34(56)25(18-20(3)4)45-32(54)24(14-16-28(49)50)43-27(48)15-17-29(51)52/h20-26,30H,6-19H2,1-5H3,(H,43,48)(H,44,55)(H,45,54)(H,46,57)(H,47,56)(H,49,50)(H,51,52)/t21-,23?,24+,25-,26-,30-/m0/s1
InChIKey
FBRVVRRVTPXHHX-WYQHIXEKSA-N
Compound name
(4R)-4-(3-carboxypropanoylamino)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[(1,1,1,2,2-pentafluoro-3-oxoheptan-4-yl)amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

827.4104 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.41768 246.6
[M+Na]+ 850.39962 260.9
[M-H]- 826.40312 270.1
[M+NH4]+ 845.44422 267.3
[M+K]+ 866.37356 264.4
[M+H-H2O]+ 810.40766 246.1
[M+HCOO]- 872.40860 220.5
[M+CH3COO]- 886.42425 308.8
[M+Na-2H]- 848.38507 306.8
[M]+ 827.40985 303.2
[M]- 827.41095 303.2
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.