CID 93405

70331-94-1

Structural Information

Molecular Formula
C40H60N2O8
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCCNC(=O)C(=O)NCCOC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C40H60N2O8/c1-37(2,3)27-21-25(22-28(33(27)45)38(4,5)6)13-15-31(43)49-19-17-41-35(47)36(48)42-18-20-50-32(44)16-14-26-23-29(39(7,8)9)34(46)30(24-26)40(10,11)12/h21-24,45-46H,13-20H2,1-12H3,(H,41,47)(H,42,48)
InChIKey
OXWDLAHVJDUQJM-UHFFFAOYSA-N
Compound name
2-[[2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylamino]-2-oxoacetyl]amino]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

30
References

5347
Patents

696.43494 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.44222 266.7
[M+Na]+ 719.42416 255.6
[M+NH4]+ 714.46876 254.5
[M+K]+ 735.39810 249.7
[M-H]- 695.42766 249.6
[M+Na-2H]- 717.40961 254.0
[M]+ 696.43439 251.3
[M]- 696.43549 251.3
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