CID 163000127

Anhydrocyanobacterin

Structural Information

Molecular Formula
C23H21ClO5
SMILES
CC(C)C1=C(C(=O)OC1=CC2=CC=C(C=C2)OC)CC3=CC4=C(C(=C3)Cl)OCO4
InChI
InChI=1S/C23H21ClO5/c1-13(2)21-17(8-15-9-18(24)22-20(11-15)27-12-28-22)23(25)29-19(21)10-14-4-6-16(26-3)7-5-14/h4-7,9-11,13H,8,12H2,1-3H3
InChIKey
GNRHIDBFAWGJDI-UHFFFAOYSA-N
Compound name
3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylidene]-4-propan-2-ylfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.10776 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.11504 201.5
[M+Na]+ 435.09698 211.0
[M-H]- 411.10048 214.8
[M+NH4]+ 430.14158 213.8
[M+K]+ 451.07092 208.4
[M+H-H2O]+ 395.10502 196.3
[M+HCOO]- 457.10596 215.3
[M+CH3COO]- 471.12161 212.8
[M+Na-2H]- 433.08243 198.6
[M]+ 412.10721 210.2
[M]- 412.10831 210.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.