CID 507048

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

Structural Information

Molecular Formula
C36H56F5N5O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(CC)C(=O)C(C(F)(F)F)(F)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C36H56F5N5O10/c1-6-20(5)29(46-33(55)24(17-19(3)4)44-31(53)23(13-15-27(48)49)42-26(47)14-16-28(50)51)34(56)45-25(18-21-11-9-8-10-12-21)32(54)43-22(7-2)30(52)35(37,38)36(39,40)41/h19-25,29H,6-18H2,1-5H3,(H,42,47)(H,43,54)(H,44,53)(H,45,56)(H,46,55)(H,48,49)(H,50,51)/t20-,22?,23+,24-,25-,29-/m0/s1
InChIKey
VZANLTHKNYONQH-HVHRQLHDSA-N
Compound name
(4R)-4-(3-carboxypropanoylamino)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[(5,5,6,6,6-pentafluoro-4-oxohexan-3-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

813.3947 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.40198 267.2
[M+Na]+ 836.38392 258.1
[M-H]- 812.38742 267.5
[M+NH4]+ 831.42852 264.3
[M+K]+ 852.35786 257.0
[M+H-H2O]+ 796.39196 245.6
[M+HCOO]- 858.39290 218.0
[M+CH3COO]- 872.40855 306.4
[M+Na-2H]- 834.36937 304.1
[M]+ 813.39415 300.6
[M]- 813.39525 300.6
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

No patent data available for this compound.