CID 162698

Argopsin

Structural Information

Molecular Formula
C18H14Cl2O6
SMILES
CC1=C2C(=C(C(=C1Cl)O)C=O)OC3=C(C(=C(C(=C3OC2=O)C)OC)Cl)C
InChI
InChI=1S/C18H14Cl2O6/c1-6-10-17(9(5-21)13(22)11(6)19)25-15-7(2)12(20)14(24-4)8(3)16(15)26-18(10)23/h5,22H,1-4H3
InChIKey
SNNDIPJEAQAKTJ-UHFFFAOYSA-N
Compound name
2,8-dichloro-9-hydroxy-3-methoxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

396.01675 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.02403 182.3
[M+Na]+ 419.00597 196.7
[M-H]- 395.00947 190.2
[M+NH4]+ 414.05057 195.4
[M+K]+ 434.97991 199.1
[M+H-H2O]+ 379.01401 178.4
[M+HCOO]- 441.01495 191.0
[M+CH3COO]- 455.03060 222.9
[M+Na-2H]- 416.99142 184.6
[M]+ 396.01620 191.9
[M]- 396.01730 191.9
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

patents stripe