CID 9817381

N-octyl-beta-valienamine

Structural Information

Molecular Formula
C15H29NO4
SMILES
CCCCCCCCN[C@@H]1C=C([C@H]([C@@H]([C@H]1O)O)O)CO
InChI
InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13-,14+,15+/m1/s1
InChIKey
UPZUHYMBTUUPML-KBXIAJHMSA-N
Compound name
(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

82
Patents

287.20966 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.21694 170.7
[M+Na]+ 310.19888 174.2
[M-H]- 286.20238 168.0
[M+NH4]+ 305.24348 183.9
[M+K]+ 326.17282 170.1
[M+H-H2O]+ 270.20692 164.6
[M+HCOO]- 332.20786 186.0
[M+CH3COO]- 346.22351 198.6
[M+Na-2H]- 308.18433 169.4
[M]+ 287.20911 169.0
[M]- 287.21021 169.0
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