CID 172407768

3-oxopresphingofungin

Structural Information

Molecular Formula
C20H35NO4
SMILES
CCCCCCC/C=C/CCCC/C=C/[C@@H](CC(=O)[C@@H](C(=O)O)N)O
InChI
InChI=1S/C20H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(22)16-18(23)19(21)20(24)25/h8-9,14-15,17,19,22H,2-7,10-13,16,21H2,1H3,(H,24,25)/b9-8+,15-14+/t17-,19-/m0/s1
InChIKey
KEGJBZQQWQOZLM-YQHODMHPSA-N
Compound name
(2S,5R,6E,12E)-2-amino-5-hydroxy-3-oxoicosa-6,12-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.25662 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.26390 195.1
[M+Na]+ 376.24584 195.0
[M-H]- 352.24934 189.6
[M+NH4]+ 371.29044 193.7
[M+K]+ 392.21978 190.7
[M+H-H2O]+ 336.25388 188.0
[M+HCOO]- 398.25482 209.4
[M+CH3COO]- 412.27047 215.1
[M+Na-2H]- 374.23129 188.0
[M]+ 353.25607 196.1
[M]- 353.25717 196.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.