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]+ 352.17546 176.3
[M+Na]+ 374.15740 184.0
[M-H]- 350.16090 176.6
[M+NH4]+ 369.20200 191.7
[M+K]+ 390.13134 183.0
[M+H-H2O]+ 334.16544 177.1
[M+HCOO]- 396.16638 185.8
[M+CH3COO]- 410.18203 203.4
[M+Na-2H]- 372.14285 176.0
[M]+ 351.16763 174.3
[M]- 351.16873 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.