CID 503823

(2s)-2-[[(2s)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[[(3s,6s)-6-isopropyl-4,7-dioxo-11,14-dioxa-5,8-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-3-yl]amino]-3-oxo-propyl]-3-methyl-butanamide

Structural Information

Molecular Formula
C44H57FN6O9
SMILES
CC(C)[C@H]1C(=O)NCCOCCOC2=CC=C(C[C@@H](C(=O)N1)NC(=O)[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)F)NC(=O)C)O)C=C2
InChI
InChI=1S/C44H57FN6O9/c1-26(2)37-42(56)46-19-20-59-21-22-60-33-17-13-31(14-18-33)25-36(41(55)50-37)49-44(58)39(53)34(23-29-9-7-6-8-10-29)48-43(57)38(27(3)4)51-40(54)35(47-28(5)52)24-30-11-15-32(45)16-12-30/h6-18,26-27,34-39,53H,19-25H2,1-5H3,(H,46,56)(H,47,52)(H,48,57)(H,49,58)(H,50,55)(H,51,54)/t34-,35-,36-,37-,38-,39+/m0/s1
InChIKey
ADQDYVLWNKXJBA-HBRWQXLPSA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-N-[(2S,3R)-4-[[(10S,13S)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

832.4171 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.42438 271.2
[M+Na]+ 855.40632 272.0
[M-H]- 831.40982 268.1
[M+NH4]+ 850.45092 271.4
[M+K]+ 871.38026 258.6
[M+H-H2O]+ 815.41436 246.7
[M+HCOO]- 877.41530 272.2
[M+CH3COO]- 891.43095 274.9
[M+Na-2H]- 853.39177 287.4
[M]+ 832.41655 301.7
[M]- 832.41765 301.7
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.