CID 86573879

Benzyl 4-[4-[[(1s)-1-[[(1s,2s)-4-(butylamino)-2-hydroxy-1-isobutyl-4-oxo-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]phenoxy]benzoate

Structural Information

Molecular Formula
C39H51N3O7
SMILES
CCCCNC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)CC)NC(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C39H51N3O7/c1-6-8-22-40-35(44)24-34(43)33(23-26(3)4)41-38(46)36(27(5)7-2)42-37(45)29-14-18-31(19-15-29)49-32-20-16-30(17-21-32)39(47)48-25-28-12-10-9-11-13-28/h9-21,26-27,33-34,36,43H,6-8,22-25H2,1-5H3,(H,40,44)(H,41,46)(H,42,45)/t27?,33-,34-,36-/m0/s1
InChIKey
CBZRWHXGUQIKAE-VDFGHVCGSA-N
Compound name
benzyl 4-[4-[[(2S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

673.3727 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.37998 267.1
[M+Na]+ 696.36192 259.5
[M-H]- 672.36542 271.6
[M+NH4]+ 691.40652 262.7
[M+K]+ 712.33586 259.7
[M+H-H2O]+ 656.36996 254.7
[M+HCOO]- 718.37090 278.6
[M+CH3COO]- 732.38655 282.7
[M+Na-2H]- 694.34737 256.0
[M]+ 673.37215 269.9
[M]- 673.37325 269.9
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.