CID 507050

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

Structural Information

Molecular Formula
C36H54F5N5O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC2(CC2)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/C36H54F5N5O10/c1-5-20(4)28(45-30(53)23(17-19(2)3)43-29(52)22(11-13-26(48)49)42-25(47)12-14-27(50)51)32(55)44-24(18-21-9-7-6-8-10-21)31(54)46-34(15-16-34)33(56)35(37,38)36(39,40)41/h19-24,28H,5-18H2,1-4H3,(H,42,47)(H,43,52)(H,44,55)(H,45,53)(H,46,54)(H,48,49)(H,50,51)/t20-,22+,23-,24-,28-/m0/s1
InChIKey
HFAOQRYKKCTWBJ-HHUBCNRQSA-N
Compound name
(4R)-4-(3-carboxypropanoylamino)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2,2,3,3,3-pentafluoropropanoyl)cyclopropyl]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

811.3791 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.38638 249.2
[M+Na]+ 834.36832 250.7
[M-H]- 810.37182 254.6
[M+NH4]+ 829.41292 254.8
[M+K]+ 850.34226 240.7
[M+H-H2O]+ 794.37636 226.4
[M+HCOO]- 856.37730 215.8
[M+CH3COO]- 870.39295 302.0
[M+Na-2H]- 832.35377 286.2
[M]+ 811.37855 280.0
[M]- 811.37965 280.0
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.