CID 462712

Bdbm1197

Structural Information

Molecular Formula
C37H48N6O6
SMILES
CC(C)[C@@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@@H]([C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)NCC4=CC=C(C=C4)OC
InChI
InChI=1S/C37H48N6O6/c1-23(2)31(34(45)39-22-30-40-27-14-10-11-15-28(27)41-30)43-35(46)32(38-21-25-16-18-26(48-6)19-17-25)33(44)29(20-24-12-8-7-9-13-24)42-36(47)49-37(3,4)5/h7-19,23,29,31-33,38,44H,20-22H2,1-6H3,(H,39,45)(H,40,41)(H,42,47)(H,43,46)/t29-,31-,32+,33+/m0/s1
InChIKey
AJSYTPPNIVWKJN-OCFVUHCMSA-N
Compound name
tert-butyl N-[(2S,3R,4R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

672.3635 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.37078 254.1
[M+Na]+ 695.35272 247.7
[M-H]- 671.35622 258.2
[M+NH4]+ 690.39732 249.5
[M+K]+ 711.32666 248.0
[M+H-H2O]+ 655.36076 243.2
[M+HCOO]- 717.36170 264.5
[M+CH3COO]- 731.37735 280.5
[M+Na-2H]- 693.33817 251.1
[M]+ 672.36295 255.4
[M]- 672.36405 255.4
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.