CID 493290

Chembl216588

Structural Information

Molecular Formula
C47H57F2N7O13S
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=NC=CS4
InChI
InChI=1S/C47H57F2N7O13S/c1-26(57)51-34(25-38(62)63)45(68)52-31(18-20-37(60)61)43(66)56-40(39(28-13-7-3-8-14-28)29-15-9-4-10-16-29)46(69)53-30(17-19-36(58)59)42(65)55-33(23-27-11-5-2-6-12-27)44(67)54-32(24-35(48)49)41(64)47-50-21-22-70-47/h3-4,7-10,13-16,21-22,27,30-35,39-40H,2,5-6,11-12,17-20,23-25H2,1H3,(H,51,57)(H,52,68)(H,53,69)(H,54,67)(H,55,65)(H,56,66)(H,58,59)(H,60,61)(H,62,63)/t30-,31-,32-,33-,34-,40-/m0/s1
InChIKey
DVDOJLLABKVOQB-YWPUJFQYSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2S)-4,4-difluoro-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-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

997.3703 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 998.37758 303.9
[M+Na]+ 1020.3595 302.7
[M-H]- 996.36302 312.5
[M+NH4]+ 1015.4041 307.4
[M+K]+ 1036.3335 297.9
[M+H-H2O]+ 980.36756 277.8
[M+HCOO]- 1042.3685 307.0
[M+CH3COO]- 1056.3842 308.7
[M+Na-2H]- 1018.3450 337.6
[M]+ 997.36975 350.8
[M]- 997.37085 350.8
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.