CID 10938259

Sphingofungin f

Structural Information

Molecular Formula
C21H39NO6
SMILES
CCCCCCC(=O)CCCCCC/C=C/[C@@H]([C@H]([C@@H]([C@@](C)(C(=O)O)N)O)O)O
InChI
InChI=1S/C21H39NO6/c1-3-4-5-10-13-16(23)14-11-8-6-7-9-12-15-17(24)18(25)19(26)21(2,22)20(27)28/h12,15,17-19,24-26H,3-11,13-14,22H2,1-2H3,(H,27,28)/b15-12+/t17-,18+,19-,21-/m0/s1
InChIKey
KEACSJIKRANUJC-NZBAJYJFSA-N
Compound name
(E,2S,3R,4R,5S)-2-amino-3,4,5-trihydroxy-2-methyl-14-oxoicos-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

50
Patents

401.27774 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.28502 195.5
[M+Na]+ 424.26696 201.0
[M-H]- 400.27046 194.1
[M+NH4]+ 419.31156 194.6
[M+K]+ 440.24090 197.6
[M+H-H2O]+ 384.27500 197.4
[M+HCOO]- 446.27594 192.3
[M+CH3COO]- 460.29159 220.5
[M+Na-2H]- 422.25241 195.6
[M]+ 401.27719 190.2
[M]- 401.27829 190.2
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