CID 54691348

Novobiocic acid(1-)

Structural Information

Molecular Formula
C22H21NO6
SMILES
CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O
InChI
InChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)
InChIKey
NMCFFEJWADWZTI-UHFFFAOYSA-N
Compound name
N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

21
Patents

395.1369 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.14418 194.3
[M+Na]+ 418.12612 207.0
[M+NH4]+ 413.17072 198.5
[M+K]+ 434.10006 202.3
[M-H]- 394.12962 197.7
[M+Na-2H]- 416.11157 197.3
[M]+ 395.13635 196.8
[M]- 395.13745 196.8
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