CID 396512

Nsc702732

Structural Information

Molecular Formula
C27H32O8
SMILES
CC1=CC(=CC(=C1OC)C(=O)OC)C(=CCCCC(=O)OC)C2=CC(=C(C(=C2)C)OC)C(=O)OC
InChI
InChI=1S/C27H32O8/c1-16-12-18(14-21(24(16)32-4)26(29)34-6)20(10-8-9-11-23(28)31-3)19-13-17(2)25(33-5)22(15-19)27(30)35-7/h10,12-15H,8-9,11H2,1-7H3
InChIKey
NAAQTQYXSPNHPJ-UHFFFAOYSA-N
Compound name
methyl 2-methoxy-5-[6-methoxy-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

484.20972 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.21700 213.3
[M+Na]+ 507.19894 218.6
[M-H]- 483.20244 219.8
[M+NH4]+ 502.24354 221.0
[M+K]+ 523.17288 217.9
[M+H-H2O]+ 467.20698 204.1
[M+HCOO]- 529.20792 231.5
[M+CH3COO]- 543.22357 242.4
[M+Na-2H]- 505.18439 206.8
[M]+ 484.20917 225.2
[M]- 484.21027 225.2
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