CID 122706199

5-deoxy-dihydrokalafungin

Structural Information

Molecular Formula
C16H16O5
SMILES
C[C@@H]1C2=C(C[C@H](O1)CC(=O)O)C=C3C=CC=C(C3=C2O)O
InChI
InChI=1S/C16H16O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,8,11,17,20H,6-7H2,1H3,(H,18,19)/t8-,11+/m1/s1
InChIKey
BTPJFFJRDJTQIM-KCJUWKMLSA-N
Compound name
2-[(1R,3S)-9,10-dihydroxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

0
Patents

288.09976 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.10704 163.3
[M+Na]+ 311.08898 175.8
[M+NH4]+ 306.13358 170.4
[M+K]+ 327.06292 171.0
[M-H]- 287.09248 165.6
[M+Na-2H]- 309.07443 165.3
[M]+ 288.09921 165.6
[M]- 288.10031 165.6
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.