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

literature stripe

Patent stripe

patents stripe