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

5
Patents

369.32428 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.331556 205.4
[M+Na]+ 392.313498 203.1
[M-H]- 368.317004 198.5
[M+NH4]+ 387.358103 201.0
[M+K]+ 408.287438 200.0
[M+H-H2O]+ 352.321540 198.9
[M+HCOO]- 414.322481 192.2
[M+CH3COO]- 428.338131 221.0
[M+Na-2H]- 390.298946 192.9
[M]+ 369.32373142 203.3
[M]- 369.32482858 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