CID 119026203

Guaiacum blue

Structural Information

Molecular Formula
C20H18O5
SMILES
CC\1=C(/C(=C/2\C=CC(=O)C(=C2)OC)/O/C1=C/3\C=CC(=O)C(=C3)OC)C
InChI
InChI=1S/C20H18O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-10H,1-4H3/b19-13-,20-14+
InChIKey
NKXIYJZXMOLPIF-LRVMPXQBSA-N
Compound name
(4Z)-2-methoxy-4-[(5E)-5-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-3,4-dimethylfuran-2-ylidene]cyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.11542 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.122696 175.2
[M+Na]+ 361.104638 185.7
[M-H]- 337.108144 187.1
[M+NH4]+ 356.149243 190.0
[M+K]+ 377.078578 182.3
[M+H-H2O]+ 321.112680 168.1
[M+HCOO]- 383.113621 197.7
[M+CH3COO]- 397.129271 211.4
[M+Na-2H]- 359.090086 174.3
[M]+ 338.11487142 179.5
[M]- 338.11596858 179.5
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.