CID 154699970

Ns00117687

Structural Information

Molecular Formula
C18H25NO6
SMILES
C/C=C/1\CC(C(C(=O)OCC2=CCN3C2(C(CC3)OC1=O)O)(C)O)C
InChI
InChI=1S/C18H25NO6/c1-4-12-9-11(2)17(3,22)16(21)24-10-13-5-7-19-8-6-14(18(13,19)23)25-15(12)20/h4-5,11,14,22-23H,6-10H2,1-3H3/b12-4+
InChIKey
STGQXXNYKQCDKN-UUILKARUSA-N
Compound name
(4E)-4-ethylidene-7,17-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.16818 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.175456 176.3
[M+Na]+ 374.157398 184.0
[M-H]- 350.160904 176.6
[M+NH4]+ 369.202003 191.7
[M+K]+ 390.131338 183.0
[M+H-H2O]+ 334.165440 177.1
[M+HCOO]- 396.166381 185.8
[M+CH3COO]- 410.182031 203.4
[M+Na-2H]- 372.142846 176.0
[M]+ 351.16763142 174.3
[M]- 351.16872858 174.3
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

No patent data available for this compound.