CID 395200

Nsc699504

Structural Information

Molecular Formula
C24H26Cl2O7
SMILES
COC1=C(C=C(C=C1Cl)C(=CCCCCO)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C24H26Cl2O7/c1-30-21-17(23(28)32-3)10-14(12-19(21)25)16(8-6-5-7-9-27)15-11-18(24(29)33-4)22(31-2)20(26)13-15/h8,10-13,27H,5-7,9H2,1-4H3
InChIKey
QSWOWQSOIUPDTR-UHFFFAOYSA-N
Compound name
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-hydroxyhex-1-enyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

496.10556 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.11284 207.7
[M+Na]+ 519.09478 215.4
[M-H]- 495.09828 213.0
[M+NH4]+ 514.13938 216.3
[M+K]+ 535.06872 210.8
[M+H-H2O]+ 479.10282 201.3
[M+HCOO]- 541.10376 217.1
[M+CH3COO]- 555.11941 236.7
[M+Na-2H]- 517.08023 202.6
[M]+ 496.10501 220.6
[M]- 496.10611 220.6
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.