CID 496690

Nsc697410

Structural Information

Molecular Formula
C29H37NO7
SMILES
CCC1(C=[N+](OC(C1OC(=O)C)OC2CCCCC2C3=CC=CC=C3)[O-])CC4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C29H37NO7/c1-5-29(18-21-15-16-25(33-3)26(17-21)34-4)19-30(32)37-28(27(29)35-20(2)31)36-24-14-10-9-13-23(24)22-11-7-6-8-12-22/h6-8,11-12,15-17,19,23-24,27-28H,5,9-10,13-14,18H2,1-4H3
InChIKey
UPXQKZKLSGNVHJ-UHFFFAOYSA-N
Compound name
[4-[(3,4-dimethoxyphenyl)methyl]-4-ethyl-2-oxido-6-(2-phenylcyclohexyl)oxy-5,6-dihydrooxazin-2-ium-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.257 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.26428 229.6
[M+Na]+ 534.24622 230.5
[M-H]- 510.24972 238.4
[M+NH4]+ 529.29082 232.7
[M+K]+ 550.22016 224.1
[M+H-H2O]+ 494.25426 221.0
[M+HCOO]- 556.25520 240.6
[M+CH3COO]- 570.27085 234.0
[M+Na-2H]- 532.23167 228.4
[M]+ 511.25645 229.1
[M]- 511.25755 229.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.