CID 1523975

Dimethyl 4-{4-[(4-tert-butylbenzoyl)oxy]phenyl}-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate

Structural Information

Molecular Formula
C28H31NO6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)C(C)(C)C)C(=O)OC
InChI
InChI=1S/C28H31NO6/c1-16-22(26(31)33-6)24(23(17(2)29-16)27(32)34-7)18-10-14-21(15-11-18)35-25(30)19-8-12-20(13-9-19)28(3,4)5/h8-15,24,29H,1-7H3
InChIKey
VBMIZHYRQHYOFA-UHFFFAOYSA-N
Compound name
dimethyl 4-[4-(4-tert-butylbenzoyl)oxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.21515 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.22243 215.0
[M+Na]+ 500.20437 220.1
[M-H]- 476.20787 222.2
[M+NH4]+ 495.24897 220.6
[M+K]+ 516.17831 217.3
[M+H-H2O]+ 460.21241 204.9
[M+HCOO]- 522.21335 228.6
[M+CH3COO]- 536.22900 238.4
[M+Na-2H]- 498.18982 211.0
[M]+ 477.21460 219.7
[M]- 477.21570 219.7
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.