CID 54688361

Cyclonovobiocic acid

Structural Information

Molecular Formula
C22H21NO6
SMILES
CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC4=C(C=C3)OC(CC4)(C)C)O
InChI
InChI=1S/C22H21NO6/c1-11-15(24)6-5-14-18(25)17(21(27)28-19(11)14)23-20(26)13-4-7-16-12(10-13)8-9-22(2,3)29-16/h4-7,10,24-25H,8-9H2,1-3H3,(H,23,26)
InChIKey
MWCZKKARWNYYQC-UHFFFAOYSA-N
Compound name
N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

16
Patents

395.1369 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.14418 193.5
[M+Na]+ 418.12612 202.6
[M-H]- 394.12962 201.5
[M+NH4]+ 413.17072 204.7
[M+K]+ 434.10006 201.0
[M+H-H2O]+ 378.13416 184.8
[M+HCOO]- 440.13510 207.7
[M+CH3COO]- 454.15075 224.0
[M+Na-2H]- 416.11157 197.8
[M]+ 395.13635 196.7
[M]- 395.13745 196.7
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