CID 6483645

Chembl256906

Structural Information

Molecular Formula
C25H26N2O6
SMILES
CC1=CC(=CC2=C1OC(=O)N2C)C(=CCCCC(=O)OC)C3=CC4=C(C(=C3)C)OC(=O)N4C
InChI
InChI=1S/C25H26N2O6/c1-14-10-16(12-19-22(14)32-24(29)26(19)3)18(8-6-7-9-21(28)31-5)17-11-15(2)23-20(13-17)27(4)25(30)33-23/h8,10-13H,6-7,9H2,1-5H3
InChIKey
CATNUJXGJPRXGC-UHFFFAOYSA-N
Compound name
methyl 6,6-bis(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

450.17908 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.18636 210.2
[M+Na]+ 473.16830 222.9
[M-H]- 449.17180 220.1
[M+NH4]+ 468.21290 220.4
[M+K]+ 489.14224 220.0
[M+H-H2O]+ 433.17634 202.9
[M+HCOO]- 495.17728 229.5
[M+CH3COO]- 509.19293 235.5
[M+Na-2H]- 471.15375 207.7
[M]+ 450.17853 224.5
[M]- 450.17963 224.5
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.