CID 324269

Vicanicin

Structural Information

Molecular Formula
C18H16Cl2O5
SMILES
CC1=C2C(=C(C(=C1Cl)O)C)OC3=C(C(=C(C(=C3OC2=O)C)OC)Cl)C
InChI
InChI=1S/C18H16Cl2O5/c1-6-10-14(8(3)13(21)11(6)19)24-16-7(2)12(20)15(23-5)9(4)17(16)25-18(10)22/h21H,1-5H3
InChIKey
DJIUVCGPONSSSV-UHFFFAOYSA-N
Compound name
2,8-dichloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

382.03748 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.04476 180.9
[M+Na]+ 405.02670 195.3
[M-H]- 381.03020 188.7
[M+NH4]+ 400.07130 194.7
[M+K]+ 421.00064 197.3
[M+H-H2O]+ 365.03474 177.1
[M+HCOO]- 427.03568 189.2
[M+CH3COO]- 441.05133 221.3
[M+Na-2H]- 403.01215 183.0
[M]+ 382.03693 189.7
[M]- 382.03803 189.7
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