CID 54691345

Chlorobiocic acid

Structural Information

Molecular Formula
C21H18ClNO6
SMILES
CC(=CCC1=C(C=CC(=C1)C(=O)NC2=C(C3=C(C(=C(C=C3)O)Cl)OC2=O)O)O)C
InChI
InChI=1S/C21H18ClNO6/c1-10(2)3-4-11-9-12(5-7-14(11)24)20(27)23-17-18(26)13-6-8-15(25)16(22)19(13)29-21(17)28/h3,5-9,24-26H,4H2,1-2H3,(H,23,27)
InChIKey
GQENLIMEQYDTDJ-UHFFFAOYSA-N
Compound name
N-(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

415.08228 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.08956 194.9
[M+Na]+ 438.07150 204.2
[M-H]- 414.07500 200.4
[M+NH4]+ 433.11610 204.1
[M+K]+ 454.04544 199.4
[M+H-H2O]+ 398.07954 188.0
[M+HCOO]- 460.08048 207.2
[M+CH3COO]- 474.09613 223.3
[M+Na-2H]- 436.05695 194.8
[M]+ 415.08173 200.2
[M]- 415.08283 200.2
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