CID 139591375

Valsafungin b

Structural Information

Molecular Formula
C19H36O4
SMILES
CCCCCCC(=O)CCCCCCCCC[C@H](CO)C(=O)O
InChI
InChI=1S/C19H36O4/c1-2-3-4-11-14-18(21)15-12-9-7-5-6-8-10-13-17(16-20)19(22)23/h17,20H,2-16H2,1H3,(H,22,23)/t17-/m1/s1
InChIKey
YDYXWQYQAICUMA-QGZVFWFLSA-N
Compound name
(2R)-2-(hydroxymethyl)-12-oxooctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.26135 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.26863 186.5
[M+Na]+ 351.25057 191.5
[M+NH4]+ 346.29517 189.7
[M+K]+ 367.22451 186.5
[M-H]- 327.25407 182.2
[M+Na-2H]- 349.23602 183.9
[M]+ 328.26080 185.4
[M]- 328.26190 185.4
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.