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 191.0
[M+Na]+ 353.26622 191.0
[M-H]- 329.26972 184.7
[M+NH4]+ 348.31082 202.6
[M+K]+ 369.24016 187.6
[M+H-H2O]+ 313.27426 184.4
[M+HCOO]- 375.27520 204.1
[M+CH3COO]- 389.29085 207.9
[M+Na-2H]- 351.25167 185.8
[M]+ 330.27645 194.5
[M]- 330.27755 194.5
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.