CID 139591374

Valsafungin a

Structural Information

Molecular Formula
C19H38O4
SMILES
CCCCCC[C@H](CCCCCCCCC[C@H](CO)C(=O)O)O
InChI
InChI=1S/C19H38O4/c1-2-3-4-11-14-18(21)15-12-9-7-5-6-8-10-13-17(16-20)19(22)23/h17-18,20-21H,2-16H2,1H3,(H,22,23)/t17-,18-/m1/s1
InChIKey
XGGSJERMQWHBRI-QZTJIDSGSA-N
Compound name
(2R,12R)-12-hydroxy-2-(hydroxymethyl)octadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.277 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.28428 187.9
[M+Na]+ 353.26622 192.2
[M+NH4]+ 348.31082 191.0
[M+K]+ 369.24016 187.6
[M-H]- 329.26972 183.3
[M+Na-2H]- 351.25167 184.7
[M]+ 330.27645 186.5
[M]- 330.27755 186.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.