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 189.3
[M+Na]+ 404.11047 196.9
[M-H]- 380.11397 194.5
[M+NH4]+ 399.15507 198.6
[M+K]+ 420.08441 193.4
[M+H-H2O]+ 364.11851 181.0
[M+HCOO]- 426.11945 205.9
[M+CH3COO]- 440.13510 218.4
[M+Na-2H]- 402.09592 190.2
[M]+ 381.12070 191.5
[M]- 381.12180 191.5
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

No patent data available for this compound.