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]+ 352.175456 177.7
[M+Na]+ 374.157398 185.2
[M-H]- 350.160904 178.2
[M+NH4]+ 369.202003 191.3
[M+K]+ 390.131338 184.1
[M+H-H2O]+ 334.165440 178.3
[M+HCOO]- 396.166381 187.2
[M+CH3COO]- 410.182031 205.1
[M+Na-2H]- 372.142846 175.4
[M]+ 351.16763142 175.6
[M]- 351.16872858 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.