CID 13687641

104568-55-0

Structural Information

Molecular Formula
C21H25NO4
SMILES
CC1=C(C2=C(CCC(O2)(C)CCOC(=O)C3=CN=CC=C3)C(=C1O)C)C
InChI
InChI=1S/C21H25NO4/c1-13-14(2)19-17(15(3)18(13)23)7-8-21(4,26-19)9-11-25-20(24)16-6-5-10-22-12-16/h5-6,10,12,23H,7-9,11H2,1-4H3
InChIKey
ZOVSZMJTWVZDFS-UHFFFAOYSA-N
Compound name
2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

355.17834 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.185616 186.3
[M+Na]+ 378.167558 194.2
[M-H]- 354.171064 192.0
[M+NH4]+ 373.212163 199.2
[M+K]+ 394.141498 191.4
[M+H-H2O]+ 338.175600 177.6
[M+HCOO]- 400.176541 201.3
[M+CH3COO]- 414.192191 214.9
[M+Na-2H]- 376.153006 188.6
[M]+ 355.17779142 189.6
[M]- 355.17888858 189.6
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

patents stripe