CID 57533

Naxagolide

Structural Information

Molecular Formula
C15H21NO2
SMILES
CCCN1CCO[C@H]2[C@H]1CCC3=C2C=C(C=C3)O
InChI
InChI=1S/C15H21NO2/c1-2-7-16-8-9-18-15-13-10-12(17)5-3-11(13)4-6-14(15)16/h3,5,10,14-15,17H,2,4,6-9H2,1H3/t14-,15-/m1/s1
InChIKey
JCSREICEMHWFAY-HUUCEWRRSA-N
Compound name
(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

170
References

2889
Patents

247.15723 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.16451 157.2
[M+Na]+ 270.14645 163.1
[M-H]- 246.14995 159.4
[M+NH4]+ 265.19105 173.4
[M+K]+ 286.12039 160.0
[M+H-H2O]+ 230.15449 149.6
[M+HCOO]- 292.15543 170.2
[M+CH3COO]- 306.17108 167.5
[M+Na-2H]- 268.13190 162.6
[M]+ 247.15668 154.2
[M]- 247.15778 154.2
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