CID 6452097

47749-96-2

Structural Information

Molecular Formula
C28H29NO5
SMILES
CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(=O)CNC(C)(C)C)OC(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C28H29NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,29H,17H2,1-5H3
InChIKey
BKHHMEFQCZTOSJ-UHFFFAOYSA-N
Compound name
[4-[2-(tert-butylamino)acetyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

459.20456 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.211836 212.7
[M+Na]+ 482.193778 216.7
[M-H]- 458.197284 222.0
[M+NH4]+ 477.238383 220.2
[M+K]+ 498.167718 213.7
[M+H-H2O]+ 442.201820 202.3
[M+HCOO]- 504.202761 231.3
[M+CH3COO]- 518.218411 238.5
[M+Na-2H]- 480.179226 211.3
[M]+ 459.20401142 217.1
[M]- 459.20510858 217.1
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