CID 42608365

Crucigasterin 277

Structural Information

Molecular Formula
C18H31NO
SMILES
CC/C=C\C/C=C\C/C=C\CC/C=C/C[C@H]([C@H](C)N)O
InChI
InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,14-15,17-18,20H,3,6,9,12-13,16,19H2,1-2H3/b5-4-,8-7-,11-10-,15-14+/t17-,18+/m0/s1
InChIKey
PEVJDMWZXLRJSP-LFPPQAFFSA-N
Compound name
(2S,3R,5E,9Z,12Z,15Z)-2-aminooctadeca-5,9,12,15-tetraen-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

277.24057 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.24785 177.4
[M+Na]+ 300.22979 179.4
[M-H]- 276.23329 173.9
[M+NH4]+ 295.27439 192.4
[M+K]+ 316.20373 173.7
[M+H-H2O]+ 260.23783 171.0
[M+HCOO]- 322.23877 195.2
[M+CH3COO]- 336.25442 202.4
[M+Na-2H]- 298.21524 174.2
[M]+ 277.24002 176.4
[M]- 277.24112 176.5
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