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]+ 354.263896 195.1
[M+Na]+ 376.245838 195.0
[M-H]- 352.249344 189.6
[M+NH4]+ 371.290443 193.7
[M+K]+ 392.219778 190.7
[M+H-H2O]+ 336.253880 188.0
[M+HCOO]- 398.254821 209.4
[M+CH3COO]- 412.270471 215.1
[M+Na-2H]- 374.231286 188.0
[M]+ 353.25607142 196.1
[M]- 353.25716858 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.