CID 6439077

Sphingofungin b

Structural Information

Molecular Formula
C20H39NO6
SMILES
CCCCCC[C@H](CCCCCC/C=C/[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)N)O)O)O)O
InChI
InChI=1S/C20H39NO6/c1-2-3-4-9-12-15(22)13-10-7-5-6-8-11-14-16(23)18(24)19(25)17(21)20(26)27/h11,14-19,22-25H,2-10,12-13,21H2,1H3,(H,26,27)/b14-11+/t15-,16+,17+,18-,19-/m1/s1
InChIKey
UAPFYKYEEDCCTL-MXSQXUFFSA-N
Compound name
(E,2S,3R,4R,5S,14R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

30
Patents

389.27774 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.28502 203.0
[M+Na]+ 412.26696 200.1
[M-H]- 388.27046 196.7
[M+NH4]+ 407.31156 196.5
[M+K]+ 428.24090 197.5
[M+H-H2O]+ 372.27500 196.0
[M+HCOO]- 434.27594 191.3
[M+CH3COO]- 448.29159 216.9
[M+Na-2H]- 410.25241 192.1
[M]+ 389.27719 191.9
[M]- 389.27829 191.9
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

patents stripe