CID 10062076

Obscuraminol a

Structural Information

Molecular Formula
C18H31NO
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CC[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/h4-5,7-8,10-11,13-14,17-18,20H,3,6,9,12,15-16,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t17-,18+/m0/s1
InChIKey
YNNQTVPKSXTDCK-SABUVIKOSA-N
Compound name
(2S,3R,6Z,9Z,12Z,15Z)-2-aminooctadeca-6,9,12,15-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

No literature data available for this compound.

Patent stripe

patents stripe