CID 460231

161389-24-8

Structural Information

Molecular Formula
C45H56N8O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)NC(C(C)C)C(=O)NCC2=CC=CC=C2)NCC3=CC=CC=C3)O)NC(=O)N(C)CC4=NC5=CC=CC=C5N4
InChI
InChI=1S/C45H56N8O5/c1-29(2)38(42(55)47-27-33-21-13-8-14-22-33)51-44(57)40(46-26-32-19-11-7-12-20-32)41(54)36(25-31-17-9-6-10-18-31)50-43(56)39(30(3)4)52-45(58)53(5)28-37-48-34-23-15-16-24-35(34)49-37/h6-24,29-30,36,38-41,46,54H,25-28H2,1-5H3,(H,47,55)(H,48,49)(H,50,56)(H,51,57)(H,52,58)/t36-,38?,39-,40+,41+/m0/s1
InChIKey
BZKSWCPXTIIOKX-RFZDPFFRSA-N
Compound name
(2R,3R,4S)-4-[[(2S)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylbutanoyl]amino]-2-(benzylamino)-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-5-phenylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

788.4374 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.44468 270.8
[M+Na]+ 811.42662 276.5
[M-H]- 787.43012 275.5
[M+NH4]+ 806.47122 276.0
[M+K]+ 827.40056 269.8
[M+H-H2O]+ 771.43466 246.4
[M+HCOO]- 833.43560 276.4
[M+CH3COO]- 847.45125 307.4
[M+Na-2H]- 809.41207 299.5
[M]+ 788.43685 323.9
[M]- 788.43795 323.9
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.