CID 71581084

8-desmethylnovobiocic acid(1-)

Structural Information

Molecular Formula
C21H19NO6
SMILES
CC(=CCC1=C(C=CC(=C1)C(=O)NC2=C(C3=C(C=C(C=C3)O)OC2=O)O)O)C
InChI
InChI=1S/C21H19NO6/c1-11(2)3-4-12-9-13(5-8-16(12)24)20(26)22-18-19(25)15-7-6-14(23)10-17(15)28-21(18)27/h3,5-10,23-25H,4H2,1-2H3,(H,22,26)
InChIKey
HVPRXGNWCQFXRR-UHFFFAOYSA-N
Compound name
N-(4,7-dihydroxy-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

381.12125 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.12853 189.6
[M+Na]+ 404.11047 202.2
[M+NH4]+ 399.15507 194.0
[M+K]+ 420.08441 197.5
[M-H]- 380.11397 192.9
[M+Na-2H]- 402.09592 193.1
[M]+ 381.12070 192.0
[M]- 381.12180 192.0
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

No patent data available for this compound.