CID 11373270

Methyl 3-chloro-2-{3-[(2,5-dihydroxy-4-methoxyphenyl)amino]-3-oxopropyl}-4,6-dihydroxybenzoate

Structural Information

Molecular Formula
C18H18ClNO8
SMILES
COC1=C(C=C(C(=C1)O)NC(=O)CCC2=C(C(=CC(=C2Cl)O)O)C(=O)OC)O
InChI
InChI=1S/C18H18ClNO8/c1-27-14-7-10(21)9(5-11(14)22)20-15(25)4-3-8-16(18(26)28-2)12(23)6-13(24)17(8)19/h5-7,21-24H,3-4H2,1-2H3,(H,20,25)
InChIKey
GUVWEHNRWHNDRF-UHFFFAOYSA-N
Compound name
methyl 3-chloro-2-[3-(2,5-dihydroxy-4-methoxyanilino)-3-oxopropyl]-4,6-dihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

411.07208 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.07936 187.1
[M+Na]+ 434.06130 195.0
[M-H]- 410.06480 189.9
[M+NH4]+ 429.10590 196.2
[M+K]+ 450.03524 191.7
[M+H-H2O]+ 394.06934 180.8
[M+HCOO]- 456.07028 200.6
[M+CH3COO]- 470.08593 219.4
[M+Na-2H]- 432.04675 184.9
[M]+ 411.07153 193.5
[M]- 411.07263 193.5
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

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