CID 172407770

Presphingofungin

Structural Information

Molecular Formula
C20H37NO4
SMILES
CCCCCCC/C=C/CCCC/C=C/[C@@H](C[C@@H]([C@@H](C(=O)O)N)O)O
InChI
InChI=1S/C20H37NO4/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/h8-9,14-15,17-19,22-23H,2-7,10-13,16,21H2,1H3,(H,24,25)/b9-8+,15-14+/t17-,18-,19-/m0/s1
InChIKey
VDTWYJUHNMNWJB-QSWGLJOXSA-N
Compound name
(2S,3S,5R,6E,12E)-2-amino-3,5-dihydroxyicosa-6,12-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.27225 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.27953 196.8
[M+Na]+ 378.26147 196.0
[M-H]- 354.26497 189.9
[M+NH4]+ 373.30607 206.7
[M+K]+ 394.23541 191.5
[M+H-H2O]+ 338.26951 189.8
[M+HCOO]- 400.27045 209.4
[M+CH3COO]- 414.28610 213.6
[M+Na-2H]- 376.24692 189.2
[M]+ 355.27170 196.6
[M]- 355.27280 196.6
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.