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]+ 289.107036 162.6
[M+Na]+ 311.088978 170.5
[M-H]- 287.092484 165.0
[M+NH4]+ 306.133583 177.3
[M+K]+ 327.062918 167.6
[M+H-H2O]+ 271.097020 156.5
[M+HCOO]- 333.097961 176.0
[M+CH3COO]- 347.113611 198.2
[M+Na-2H]- 309.074426 166.5
[M]+ 288.09921142 162.8
[M]- 288.10030858 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.