CID 5327575

Bdbm1206

Structural Information

Molecular Formula
C43H50N6O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)N[C@@H]2[C@@H](CC3=CC=CC=C23)O)NCC4=CC=C(C=C4)CNC(=O)CCC5=NC6=CC=CC=C6N5)O
InChI
InChI=1S/C43H50N6O6/c1-43(2,3)55-42(54)48-34(23-27-11-5-4-6-12-27)40(52)39(41(53)49-38-31-14-8-7-13-30(31)24-35(38)50)45-26-29-19-17-28(18-20-29)25-44-37(51)22-21-36-46-32-15-9-10-16-33(32)47-36/h4-20,34-35,38-40,45,50,52H,21-26H2,1-3H3,(H,44,51)(H,46,47)(H,48,54)(H,49,53)/t34-,35+,38-,39+,40+/m0/s1
InChIKey
CSMHYSGEPNQJPO-KSBVRXGCSA-N
Compound name
tert-butyl N-[(2S,3R,4R)-4-[[4-[[3-(1H-benzimidazol-2-yl)propanoylamino]methyl]phenyl]methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

746.3792 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.38648 257.6
[M+Na]+ 769.36842 265.9
[M-H]- 745.37192 259.6
[M+NH4]+ 764.41302 262.4
[M+K]+ 785.34236 262.3
[M+H-H2O]+ 729.37646 235.3
[M+HCOO]- 791.37740 263.2
[M+CH3COO]- 805.39305 289.9
[M+Na-2H]- 767.35387 275.3
[M]+ 746.37865 295.8
[M]- 746.37975 295.8
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.