CID 485607

(3s)-3-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2r)-2-acetamido-3-hydroxy-3-oxo-propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3,3-diphenyl-propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-cyclohexyl-propanoyl]amino]-5,5-difluoro-2-oxo-pentanoic acid

Structural Information

Molecular Formula
C44H54F2N6O15
SMILES
CC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C44H54F2N6O15/c1-23(53)47-36(43(64)65)42(63)49-28(18-20-33(56)57)39(60)52-35(34(25-13-7-3-8-14-25)26-15-9-4-10-16-26)41(62)48-27(17-19-32(54)55)38(59)51-30(21-24-11-5-2-6-12-24)40(61)50-29(22-31(45)46)37(58)44(66)67/h3-4,7-10,13-16,24,27-31,34-36H,2,5-6,11-12,17-22H2,1H3,(H,47,53)(H,48,62)(H,49,63)(H,50,61)(H,51,59)(H,52,60)(H,54,55)(H,56,57)(H,64,65)(H,66,67)/t27-,28-,29-,30-,35-,36+/m0/s1
InChIKey
LDKXRINBPFVIGO-DZJKQVLUSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-2-carboxyacetyl]amino]-4-carboxybutanoyl]amino]-3,3-diphenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

944.3615 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.36878 294.7
[M+Na]+ 967.35072 289.2
[M-H]- 943.35422 303.0
[M+NH4]+ 962.39532 296.5
[M+K]+ 983.32466 284.1
[M+H-H2O]+ 927.35876 268.5
[M+HCOO]- 989.35970 296.4
[M+CH3COO]- 1003.3754 298.5
[M+Na-2H]- 965.33617 333.2
[M]+ 944.36095 332.0
[M]- 944.36205 332.0
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.