CID 5458993

Combretastatin a-1

Structural Information

Molecular Formula
C18H20O6
SMILES
COC1=C(C(=C(C=C1)/C=C\C2=CC(=C(C(=C2)OC)OC)OC)O)O
InChI
InChI=1S/C18H20O6/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3/h5-10,19-20H,1-4H3/b6-5-
InChIKey
YUSYSJSHVJULID-WAYWQWQTSA-N
Compound name
3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

42
References

534
Patents

332.12598 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13326 174.8
[M+Na]+ 355.11520 183.8
[M-H]- 331.11870 179.9
[M+NH4]+ 350.15980 188.0
[M+K]+ 371.08914 180.9
[M+H-H2O]+ 315.12324 167.0
[M+HCOO]- 377.12418 196.0
[M+CH3COO]- 391.13983 207.6
[M+Na-2H]- 353.10065 175.8
[M]+ 332.12543 181.8
[M]- 332.12653 181.8
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