CID 460241

161186-51-2

Structural Information

Molecular Formula
C46H57N7O7
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)[C@H](C(C)(C)C)NC(=O)OCC4=CC=CC=C4)O)NCC5=CC=C(C=C5)OC
InChI
InChI=1S/C46H57N7O7/c1-29(2)38(42(55)48-27-37-49-34-19-13-14-20-35(34)50-37)52-43(56)39(47-26-31-21-23-33(59-6)24-22-31)40(54)36(25-30-15-9-7-10-16-30)51-44(57)41(46(3,4)5)53-45(58)60-28-32-17-11-8-12-18-32/h7-24,29,36,38-41,47,54H,25-28H2,1-6H3,(H,48,55)(H,49,50)(H,51,57)(H,52,56)(H,53,58)/t36-,38-,39+,40+,41+/m0/s1
InChIKey
KBEORHYUNGNGSC-FSYSLULESA-N
Compound name
benzyl N-[(2S)-1-[[(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]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

819.43195 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.43923 270.3
[M+Na]+ 842.42117 276.7
[M-H]- 818.42467 274.3
[M+NH4]+ 837.46577 275.1
[M+K]+ 858.39511 268.3
[M+H-H2O]+ 802.42921 246.0
[M+HCOO]- 864.43015 275.6
[M+CH3COO]- 878.44580 307.4
[M+Na-2H]- 840.40662 296.1
[M]+ 819.43140 316.8
[M]- 819.43250 316.8
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.