CID 154700126

Ns00117835

Structural Information

Molecular Formula
C18H25NO6
SMILES
C/C=C/1\CC(C(C(=O)OCC2=CC(N3C2C(CC3)OC1=O)O)(C)O)C
InChI
InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-8-14(20)19-6-5-13(15(12)19)25-16(11)21/h4,8,10,13-15,20,23H,5-7,9H2,1-3H3/b11-4+
InChIKey
YXLYGHNKJZQMEC-NYYWCZLTSA-N
Compound name
(4E)-4-ethylidene-7,13-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

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.17546 177.7
[M+Na]+ 374.15740 185.2
[M-H]- 350.16090 178.2
[M+NH4]+ 369.20200 191.3
[M+K]+ 390.13134 184.1
[M+H-H2O]+ 334.16544 178.3
[M+HCOO]- 396.16638 187.2
[M+CH3COO]- 410.18203 205.1
[M+Na-2H]- 372.14285 175.4
[M]+ 351.16763 175.6
[M]- 351.16873 175.6
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.