CID 71581084

8-demethylnovobiocic acid

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]+ 382.128526 189.3
[M+Na]+ 404.110468 196.9
[M-H]- 380.113974 194.5
[M+NH4]+ 399.155073 198.6
[M+K]+ 420.084408 193.4
[M+H-H2O]+ 364.118510 181.0
[M+HCOO]- 426.119451 205.9
[M+CH3COO]- 440.135101 218.4
[M+Na-2H]- 402.095916 190.2
[M]+ 381.12070142 191.5
[M]- 381.12179858 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

literature stripe

Patent stripe

patents stripe