CID 3066540

Brn 5656523

Structural Information

Molecular Formula
C26H35F2NO4S
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCCC(C)C)C2=CC=CC=C2SC(F)F)C(=O)OCCC(C)C
InChI
InChI=1S/C26H35F2NO4S/c1-15(2)11-13-32-24(30)21-17(5)29-18(6)22(25(31)33-14-12-16(3)4)23(21)19-9-7-8-10-20(19)34-26(27)28/h7-10,15-16,23,26,29H,11-14H2,1-6H3
InChIKey
HPKCZJWEFFDHFR-UHFFFAOYSA-N
Compound name
bis(3-methylbutyl) 4-[2-(difluoromethylsulfanyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.2255 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.23278 217.6
[M+Na]+ 518.21472 220.4
[M-H]- 494.21822 217.6
[M+NH4]+ 513.25932 223.2
[M+K]+ 534.18866 215.6
[M+H-H2O]+ 478.22276 207.0
[M+HCOO]- 540.22370 222.4
[M+CH3COO]- 554.23935 242.3
[M+Na-2H]- 516.20017 206.5
[M]+ 495.22495 221.4
[M]- 495.22605 221.4
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.