CID 3588

Hepronicate

Structural Information

Molecular Formula
C28H31N3O6
SMILES
CCCCCCC(COC(=O)C1=CN=CC=C1)(COC(=O)C2=CN=CC=C2)COC(=O)C3=CN=CC=C3
InChI
InChI=1S/C28H31N3O6/c1-2-3-4-5-12-28(19-35-25(32)22-9-6-13-29-16-22,20-36-26(33)23-10-7-14-30-17-23)21-37-27(34)24-11-8-15-31-18-24/h6-11,13-18H,2-5,12,19-21H2,1H3
InChIKey
GUIBJJJLGSYNKE-UHFFFAOYSA-N
Compound name
2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

963
Patents

505.22128 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.228556 222.5
[M+Na]+ 528.210498 223.1
[M-H]- 504.214004 226.0
[M+NH4]+ 523.255103 222.7
[M+K]+ 544.184438 219.4
[M+H-H2O]+ 488.218540 208.7
[M+HCOO]- 550.219481 236.0
[M+CH3COO]- 564.235131 237.8
[M+Na-2H]- 526.195946 224.2
[M]+ 505.22073142 228.1
[M]- 505.22182858 228.1
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