CID 42608352

Aplidiasphingosine

Structural Information

Molecular Formula
C22H43NO3
SMILES
CC(CC/C=C(\C)/CCCC(C)C(CC=C(C)C)O)C[C@H]([C@H](CO)N)O
InChI
InChI=1S/C22H43NO3/c1-16(2)12-13-21(25)19(5)11-7-9-17(3)8-6-10-18(4)14-22(26)20(23)15-24/h8,12,18-22,24-26H,6-7,9-11,13-15,23H2,1-5H3/b17-8+/t18?,19?,20-,21?,22+/m0/s1
InChIKey
ASNURABVVXFZSH-CGWCWHFRSA-N
Compound name
(2S,3R,8E)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

369.32428 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.33156 205.4
[M+Na]+ 392.31350 203.1
[M-H]- 368.31700 198.5
[M+NH4]+ 387.35810 201.0
[M+K]+ 408.28744 200.0
[M+H-H2O]+ 352.32154 198.9
[M+HCOO]- 414.32248 192.2
[M+CH3COO]- 428.33813 221.0
[M+Na-2H]- 390.29895 192.9
[M]+ 369.32373 203.3
[M]- 369.32483 203.3
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

patents stripe