CID 473856

Chembl3143966

Structural Information

Molecular Formula
C40H54F2N8O7
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)C(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)(F)F
InChI
InChI=1S/C40H54F2N8O7/c1-8-25(4)32(36(54)45-22-27-16-12-13-17-44-27)50-37(55)40(41,42)33(51)29(18-24(2)3)47-35(53)31(20-28-21-43-23-46-28)48-34(52)30(19-26-14-10-9-11-15-26)49-38(56)57-39(5,6)7/h9-17,21,23-25,29-32H,8,18-20,22H2,1-7H3,(H,43,46)(H,45,54)(H,47,53)(H,48,52)(H,49,56)(H,50,55)/t25-,29-,30-,31-,32-/m0/s1
InChIKey
YJEITIRWMUEULI-PKAIDYEGSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-2,2-difluoro-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1,3-dioxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

796.4083 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.41558 265.8
[M+Na]+ 819.39752 269.1
[M-H]- 795.40102 268.2
[M+NH4]+ 814.44212 268.8
[M+K]+ 835.37146 258.8
[M+H-H2O]+ 779.40556 241.0
[M+HCOO]- 841.40650 269.5
[M+CH3COO]- 855.42215 303.4
[M+Na-2H]- 817.38297 289.7
[M]+ 796.40775 306.6
[M]- 796.40885 306.6
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

patents stripe