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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	331.284276	191.0
[M+Na]+	353.266218	191.0
[M-H]-	329.269724	184.7
[M+NH4]+	348.310823	202.6
[M+K]+	369.240158	187.6
[M+H-H2O]+	313.274260	184.4
[M+HCOO]-	375.275201	204.1
[M+CH3COO]-	389.290851	207.9
[M+Na-2H]-	351.251666	185.8
[M]+	330.27645142	194.5
[M]-	330.27754858	194.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.