CID 3065797

108914-36-9

Structural Information

Molecular Formula
C22H26N2O7S
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCC2CSC(O2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C22H26N2O7S/c1-12-17(20(25)29-5)19(14-7-6-8-15(9-14)24(27)28)18(13(2)23-12)21(26)30-10-16-11-32-22(3,4)31-16/h6-9,16,19,23H,10-11H2,1-5H3
InChIKey
AFJLCMQTYMNCDS-UHFFFAOYSA-N
Compound name
5-O-[(2,2-dimethyl-1,3-oxathiolan-5-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.14606 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.15334 207.0
[M+Na]+ 485.13528 210.5
[M-H]- 461.13878 214.5
[M+NH4]+ 480.17988 215.0
[M+K]+ 501.10922 204.4
[M+H-H2O]+ 445.14332 204.1
[M+HCOO]- 507.14426 217.9
[M+CH3COO]- 521.15991 223.9
[M+Na-2H]- 483.12073 205.3
[M]+ 462.14551 209.4
[M]- 462.14661 209.4
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.