CID 5327470

Chembl3085527

Structural Information

Molecular Formula
C40H51N5O5
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@H](C/C=C/C3=CC=CC=C3)C[C@@H]([C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C40H51N5O5/c1-6-27(2)36(38(48)41-26-35-42-31-22-13-14-23-32(31)43-35)45-37(47)30(21-15-20-28-16-9-7-10-17-28)25-34(46)33(24-29-18-11-8-12-19-29)44-39(49)50-40(3,4)5/h7-20,22-23,27,30,33-34,36,46H,6,21,24-26H2,1-5H3,(H,41,48)(H,42,43)(H,44,49)(H,45,47)/b20-15+/t27-,30+,33-,34-,36-/m0/s1
InChIKey
XETIIHXJGVJJAT-FGXUATOGSA-N
Compound name
tert-butyl N-[(E,2S,3S,5R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloct-7-en-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

681.38904 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.39632 262.6
[M+Na]+ 704.37826 255.6
[M-H]- 680.38176 265.6
[M+NH4]+ 699.42286 257.6
[M+K]+ 720.35220 253.0
[M+H-H2O]+ 664.38630 251.3
[M+HCOO]- 726.38724 270.9
[M+CH3COO]- 740.40289 278.4
[M+Na-2H]- 702.36371 257.1
[M]+ 681.38849 262.8
[M]- 681.38959 262.8
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

patents stripe