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

5
Patents

355.17834 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.18562 186.3
[M+Na]+ 378.16756 194.2
[M-H]- 354.17106 192.0
[M+NH4]+ 373.21216 199.2
[M+K]+ 394.14150 191.4
[M+H-H2O]+ 338.17560 177.6
[M+HCOO]- 400.17654 201.3
[M+CH3COO]- 414.19219 214.9
[M+Na-2H]- 376.15301 188.6
[M]+ 355.17779 189.6
[M]- 355.17889 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