CID 479164

Schembl5967896

Structural Information

Molecular Formula
C32H46N4O7
SMILES
CC(C)[C@@H](C(=O)NC)NC(=O)[C@@H](C[C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)NC)OCC1=CC=CC=C1)O)OCC2=CC=CC=C2
InChI
InChI=1S/C32H46N4O7/c1-20(2)26(30(39)33-5)35-29(38)25(42-18-22-13-9-7-10-14-22)17-24(37)28(43-19-23-15-11-8-12-16-23)32(41)36-27(21(3)4)31(40)34-6/h7-16,20-21,24-28,37H,17-19H2,1-6H3,(H,33,39)(H,34,40)(H,35,38)(H,36,41)/t24-,25-,26+,27+,28-/m1/s1
InChIKey
BQDANJITPLGOQC-URYJJRPLSA-N
Compound name
(2R,3R,5R)-3-hydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

598.3367 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.34398 247.7
[M+Na]+ 621.32592 239.7
[M-H]- 597.32942 249.6
[M+NH4]+ 616.37052 240.3
[M+K]+ 637.29986 242.6
[M+H-H2O]+ 581.33396 237.0
[M+HCOO]- 643.33490 217.1
[M+CH3COO]- 657.35055 271.7
[M+Na-2H]- 619.31137 236.9
[M]+ 598.33615 248.4
[M]- 598.33725 248.4
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.