CID 507061

(4s)-5-[[(1r)-1-[[(1s)-1-[[(1s,2s)-1-[[(1s)-1-(cyclohexylmethyl)-2-[(1-ethyl-3,3,4,4,4-pentafluoro-2-oxo-butyl)amino]-2-oxo-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
C41H63F5N6O13
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)[C@H](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C41H63F5N6O13/c1-6-22(5)33(39(65)51-28(20-23-11-9-8-10-12-23)37(63)48-24(7-2)34(60)40(42,43)41(44,45)46)52-38(64)27(19-21(3)4)50-36(62)26(14-17-31(56)57)49-35(61)25(13-16-30(54)55)47-29(53)15-18-32(58)59/h21-28,33H,6-20H2,1-5H3,(H,47,53)(H,48,63)(H,49,61)(H,50,62)(H,51,65)(H,52,64)(H,54,55)(H,56,57)(H,58,59)/t22-,24?,25-,26+,27-,28-,33-/m0/s1
InChIKey
FMYADAMODFZMDY-CIXIUQOFSA-N
Compound name
(4S)-5-[[(2R)-4-carboxy-1-[[(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]-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

942.4373 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.44458 283.2
[M+Na]+ 965.42652 278.1
[M-H]- 941.43002 290.2
[M+NH4]+ 960.47112 284.7
[M+K]+ 981.40046 271.1
[M+H-H2O]+ 925.43456 260.2
[M+HCOO]- 987.43550 285.0
[M+CH3COO]- 1001.4512 326.4
[M+Na-2H]- 963.41197 323.2
[M]+ 942.43675 315.0
[M]- 942.43785 315.0
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.