CID 485606

(4s)-4-[[(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-[[(1s)-1-(cyclohexylmethyl)-2-[[(1s)-3,3-difluoro-1-formyl-propyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C43H54F2N6O13
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
InChI
InChI=1S/C43H54F2N6O13/c1-24(53)46-37(43(63)64)42(62)49-30(18-20-34(56)57)39(59)51-36(35(26-13-7-3-8-14-26)27-15-9-4-10-16-27)41(61)48-29(17-19-33(54)55)38(58)50-31(21-25-11-5-2-6-12-25)40(60)47-28(23-52)22-32(44)45/h3-4,7-10,13-16,23,25,28-32,35-37H,2,5-6,11-12,17-22H2,1H3,(H,46,53)(H,47,60)(H,48,61)(H,49,62)(H,50,58)(H,51,59)(H,54,55)(H,56,57)(H,63,64)/t28-,29-,30-,31-,36-,37+/m0/s1
InChIKey
DGRSFVHFVWNALB-OWNCASLASA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-2-carboxyacetyl]amino]-4-carboxybutanoyl]amino]-3,3-diphenylpropanoyl]amino]-5-[[(2S)-3-cyclohexyl-1-[[(2S)-4,4-difluoro-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

900.3717 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.37898 290.1
[M+Na]+ 923.36092 286.3
[M-H]- 899.36442 297.1
[M+NH4]+ 918.40552 292.2
[M+K]+ 939.33486 280.8
[M+H-H2O]+ 883.36896 264.6
[M+HCOO]- 945.36990 292.3
[M+CH3COO]- 959.38555 294.5
[M+Na-2H]- 921.34637 327.9
[M]+ 900.37115 329.0
[M]- 900.37225 329.0
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.