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]+ 329.268626 189.1
[M+Na]+ 351.250568 189.8
[M-H]- 327.254074 184.2
[M+NH4]+ 346.295173 201.4
[M+K]+ 367.224508 186.6
[M+H-H2O]+ 311.258610 182.4
[M+HCOO]- 373.259551 203.9
[M+CH3COO]- 387.275201 209.5
[M+Na-2H]- 349.236016 184.5
[M]+ 328.26080142 193.9
[M]- 328.26189858 193.9
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.