CID 462226

169305-65-1

Structural Information

Molecular Formula
C45H56N8O7
SMILES
CC(C)[C@@H](C(=O)NCCN1C2=CC=CC=C2N=N1)NC(=O)[C@@H]([C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OCC4=CC=CC=C4)O)NCC5=CC=C(C=C5)OC
InChI
InChI=1S/C45H56N8O7/c1-29(2)38(42(55)46-24-25-53-37-19-13-12-18-35(37)51-52-53)49-44(57)40(47-27-32-20-22-34(59-5)23-21-32)41(54)36(26-31-14-8-6-9-15-31)48-43(56)39(30(3)4)50-45(58)60-28-33-16-10-7-11-17-33/h6-23,29-30,36,38-41,47,54H,24-28H2,1-5H3,(H,46,55)(H,48,56)(H,49,57)(H,50,58)/t36-,38-,39-,40+,41+/m0/s1
InChIKey
ZQKWNRKALLZBHD-KMHPXQNHSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-5-[[(2S)-1-[2-(benzotriazol-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

820.4272 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.43448 271.9
[M+Na]+ 843.41642 277.2
[M-H]- 819.41992 274.5
[M+NH4]+ 838.46102 276.0
[M+K]+ 859.39036 268.1
[M+H-H2O]+ 803.42446 247.5
[M+HCOO]- 865.42540 276.4
[M+CH3COO]- 879.44105 309.3
[M+Na-2H]- 841.40187 295.5
[M]+ 820.42665 319.1
[M]- 820.42775 319.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.