CID 5745494

Brn 1024109

Structural Information

Molecular Formula
C21H29NO3
SMILES
CCCCCC(C)C(C)C1=CC(=C2C3=C(CCNC3)C(=O)OC2=C1)O
InChI
InChI=1S/C21H29NO3/c1-4-5-6-7-13(2)14(3)15-10-18(23)20-17-12-22-9-8-16(17)21(24)25-19(20)11-15/h10-11,13-14,22-23H,4-9,12H2,1-3H3
InChIKey
BFBNBQMUGUPQKL-UHFFFAOYSA-N
Compound name
10-hydroxy-8-(3-methyloctan-2-yl)-1,2,3,4-tetrahydrochromeno[4,3-c]pyridin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.21475 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.22203 185.6
[M+Na]+ 366.20397 190.7
[M-H]- 342.20747 186.5
[M+NH4]+ 361.24857 197.1
[M+K]+ 382.17791 186.3
[M+H-H2O]+ 326.21201 177.5
[M+HCOO]- 388.21295 196.0
[M+CH3COO]- 402.22860 213.1
[M+Na-2H]- 364.18942 186.2
[M]+ 343.21420 185.6
[M]- 343.21530 185.6
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