CID 6483641

Schembl4873717

Structural Information

Molecular Formula
C25H27NO7
SMILES
CC1=CC(=CC2=C1OC(=O)N2C)/C(=C\CCCC(=O)OC)/C3=CC(=C(C=C3)OC)C(=O)OC
InChI
InChI=1S/C25H27NO7/c1-15-12-17(14-20-23(15)33-25(29)26(20)2)18(8-6-7-9-22(27)31-4)16-10-11-21(30-3)19(13-16)24(28)32-5/h8,10-14H,6-7,9H2,1-5H3/b18-8-
InChIKey
NZLRRMALPRQRIX-LSCVHKIXSA-N
Compound name
methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

453.17874 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.18602 208.1
[M+Na]+ 476.16796 216.6
[M-H]- 452.17146 216.0
[M+NH4]+ 471.21256 217.3
[M+K]+ 492.14190 214.7
[M+H-H2O]+ 436.17600 199.3
[M+HCOO]- 498.17694 227.2
[M+CH3COO]- 512.19259 234.5
[M+Na-2H]- 474.15341 205.3
[M]+ 453.17819 220.3
[M]- 453.17929 220.3
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

patents stripe