CID 507062

(4s)-5-[[(1r)-1-[[(1s)-1-[[(1s,2s)-1-[[(1s)-1-(cyclohexylmethyl)-2-oxo-2-[(3,3,4,4,4-pentafluoro-2-oxo-1-propyl-butyl)amino]ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-4-[(4-hydroxy-4-oxo-butanoyl)amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C42H65F5N6O13
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)[C@H](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C42H65F5N6O13/c1-6-11-25(35(61)41(43,44)42(45,46)47)49-38(64)29(21-24-12-9-8-10-13-24)52-40(66)34(23(5)7-2)53-39(65)28(20-22(3)4)51-37(63)27(15-18-32(57)58)50-36(62)26(14-17-31(55)56)48-30(54)16-19-33(59)60/h22-29,34H,6-21H2,1-5H3,(H,48,54)(H,49,64)(H,50,62)(H,51,63)(H,52,66)(H,53,65)(H,55,56)(H,57,58)(H,59,60)/t23-,25?,26-,27+,28-,29-,34-/m0/s1
InChIKey
INWDZIHDVXDLOQ-VUINELBVSA-N
Compound name
(4S)-5-[[(2R)-4-carboxy-1-[[(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]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

956.453 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.46028 285.8
[M+Na]+ 979.44222 280.7
[M-H]- 955.44572 292.7
[M+NH4]+ 974.48682 287.2
[M+K]+ 995.41616 273.6
[M+H-H2O]+ 939.45026 262.6
[M+HCOO]- 1001.4512 287.4
[M+CH3COO]- 1015.4669 328.5
[M+Na-2H]- 977.42767 325.8
[M]+ 956.45245 317.5
[M]- 956.45355 317.5
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.