CID 493289

Chembl217122

Structural Information

Molecular Formula
C51H59F2N7O14
SMILES
CC(=O)N[C@@H](CC(=O)O)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)C4=NC5=CC=CC=C5O4
InChI
InChI=1S/C51H59F2N7O14/c1-28(61)54-37(27-42(66)67)49(72)55-34(22-24-41(64)65)47(70)60-44(43(30-15-7-3-8-16-30)31-17-9-4-10-18-31)50(73)56-33(21-23-40(62)63)46(69)58-36(25-29-13-5-2-6-14-29)48(71)57-35(26-39(52)53)45(68)51-59-32-19-11-12-20-38(32)74-51/h3-4,7-12,15-20,29,33-37,39,43-44H,2,5-6,13-14,21-27H2,1H3,(H,54,61)(H,55,72)(H,56,73)(H,57,71)(H,58,69)(H,60,70)(H,62,63)(H,64,65)(H,66,67)/t33-,34-,35-,36-,37-,44-/m0/s1
InChIKey
LNZBSLLYMIIWLE-GKLYNIOWSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1031.4088 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1032.4161 313.4
[M+Na]+ 1054.3980 310.5
[M-H]- 1030.4015 322.1
[M+NH4]+ 1049.4426 316.5
[M+K]+ 1070.3720 307.5
[M+H-H2O]+ 1014.4061 288.0
[M+HCOO]- 1076.4070 315.8
[M+CH3COO]- 1090.4227 317.4
[M+Na-2H]- 1052.3835 346.8
[M]+ 1031.4083 357.9
[M]- 1031.4093 357.9
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.