CID 485605

Chembl4634405

Structural Information

Molecular Formula
C43H54F2N6O14
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)O)C(=O)O
InChI
InChI=1S/C43H54F2N6O14/c1-23(52)46-36(43(64)65)41(61)48-28(18-20-33(55)56)38(58)51-35(34(25-13-7-3-8-14-25)26-15-9-4-10-16-26)40(60)47-27(17-19-32(53)54)37(57)49-29(21-24-11-5-2-6-12-24)39(59)50-30(42(62)63)22-31(44)45/h3-4,7-10,13-16,24,27-31,34-36H,2,5-6,11-12,17-22H2,1H3,(H,46,52)(H,47,60)(H,48,61)(H,49,57)(H,50,59)(H,51,58)(H,53,54)(H,55,56)(H,62,63)(H,64,65)/t27-,28-,29-,30-,35-,36+/m0/s1
InChIKey
ANELJGXPPPDOLX-DZJKQVLUSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-2-carboxyacetyl]amino]-4-carboxybutanoyl]amino]-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-3,3-difluoropropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

916.3666 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.37388 291.0
[M+Na]+ 939.35582 286.4
[M-H]- 915.35932 298.6
[M+NH4]+ 934.40042 293.0
[M+K]+ 955.32976 281.4
[M+H-H2O]+ 899.36386 265.2
[M+HCOO]- 961.36480 293.0
[M+CH3COO]- 975.38045 295.2
[M+Na-2H]- 937.34127 329.3
[M]+ 916.36605 328.9
[M]- 916.36715 328.9
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.