CID 14550626

Schembl27152942

Structural Information

Molecular Formula
C20H18ClNO7
SMILES
CC1C(C2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl)O
InChI
InChI=1S/C20H18ClNO7/c1-9-16(23)14-12(21)8-11(17(24)15(14)20(28)29-9)18(25)22-13(19(26)27)7-10-5-3-2-4-6-10/h2-6,8-9,13,16,23-24H,7H2,1H3,(H,22,25)(H,26,27)
InChIKey
BCZIFDALJWPHTK-UHFFFAOYSA-N
Compound name
2-[(5-chloro-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

419.07718 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.08446 191.9
[M+Na]+ 442.06640 198.2
[M-H]- 418.06990 196.5
[M+NH4]+ 437.11100 200.3
[M+K]+ 458.04034 195.3
[M+H-H2O]+ 402.07444 185.4
[M+HCOO]- 464.07538 201.1
[M+CH3COO]- 478.09103 223.8
[M+Na-2H]- 440.05185 190.7
[M]+ 419.07663 194.7
[M]- 419.07773 194.7
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.