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 162.6
[M+Na]+ 311.08898 170.5
[M-H]- 287.09248 165.0
[M+NH4]+ 306.13358 177.3
[M+K]+ 327.06292 167.6
[M+H-H2O]+ 271.09702 156.5
[M+HCOO]- 333.09796 176.0
[M+CH3COO]- 347.11361 198.2
[M+Na-2H]- 309.07443 166.5
[M]+ 288.09921 162.8
[M]- 288.10031 162.8
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.