CID 391573

Nsc690985

Structural Information

Molecular Formula
C22H22Cl2O7
SMILES
COC1=C(C=C(C=C1Cl)C(=CCCO)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C22H22Cl2O7/c1-28-19-15(21(26)30-3)8-12(10-17(19)23)14(6-5-7-25)13-9-16(22(27)31-4)20(29-2)18(24)11-13/h6,8-11,25H,5,7H2,1-4H3
InChIKey
NNBKUACAFFKJQD-UHFFFAOYSA-N
Compound name
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-hydroxybut-1-enyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.07425 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.08153 198.6
[M+Na]+ 491.06347 207.2
[M-H]- 467.06697 204.3
[M+NH4]+ 486.10807 208.4
[M+K]+ 507.03741 203.0
[M+H-H2O]+ 451.07151 192.6
[M+HCOO]- 513.07245 208.7
[M+CH3COO]- 527.08810 231.1
[M+Na-2H]- 489.04892 194.6
[M]+ 468.07370 210.9
[M]- 468.07480 210.9
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

No patent data available for this compound.