CID 112546

Einecs 263-823-6

Structural Information

Molecular Formula
C38H48N2O7
SMILES
CCC(C(=O)NC1=CC=CC(=C1)C(=O)C(C(=O)NC2=CC=CC=C2OC)OC(=O)C)OC3=C(C=C(C=C3)C(C)(C)CC)C(C)(C)CC
InChI
InChI=1S/C38H48N2O7/c1-10-30(47-31-21-20-26(37(5,6)11-2)23-28(31)38(7,8)12-3)35(43)39-27-17-15-16-25(22-27)33(42)34(46-24(4)41)36(44)40-29-18-13-14-19-32(29)45-9/h13-23,30,34H,10-12H2,1-9H3,(H,39,43)(H,40,44)
InChIKey
OPZPPMXBESQJPI-UHFFFAOYSA-N
Compound name
[1-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-3-(2-methoxyanilino)-1,3-dioxopropan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.3461 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.35338 256.1
[M+Na]+ 667.33532 253.5
[M-H]- 643.33882 263.5
[M+NH4]+ 662.37992 254.9
[M+K]+ 683.30926 253.8
[M+H-H2O]+ 627.34336 245.0
[M+HCOO]- 689.34430 268.2
[M+CH3COO]- 703.35995 278.4
[M+Na-2H]- 665.32077 250.2
[M]+ 644.34555 262.8
[M]- 644.34665 262.8
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.