CID 13990016

Cladosporin

Structural Information

Molecular Formula
C16H20O5
SMILES
C[C@H]1CCC[C@@H](O1)C[C@H]2CC3=C(C(=CC(=C3)O)O)C(=O)O2
InChI
InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12+,13+/m0/s1
InChIKey
WOMKDMUZNBFXKG-ZWKOPEQDSA-N
Compound name
(3R)-6,8-dihydroxy-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-3,4-dihydroisochromen-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

29
References

52
Patents

292.13107 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.13835 166.6
[M+Na]+ 315.12029 172.6
[M-H]- 291.12379 172.5
[M+NH4]+ 310.16489 179.2
[M+K]+ 331.09423 171.3
[M+H-H2O]+ 275.12833 159.6
[M+HCOO]- 337.12927 179.1
[M+CH3COO]- 351.14492 199.1
[M+Na-2H]- 313.10574 169.3
[M]+ 292.13052 164.3
[M]- 292.13162 164.3
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.