CID 396360

Nsc702221

Structural Information

Molecular Formula
C27H34O6
SMILES
CCCCCC=C(C1=CC(=C(C(=C1)C)OC)C(=O)OC)C2=CC(=C(C(=C2)C)OC)C(=O)OC
InChI
InChI=1S/C27H34O6/c1-8-9-10-11-12-21(19-13-17(2)24(30-4)22(15-19)26(28)32-6)20-14-18(3)25(31-5)23(16-20)27(29)33-7/h12-16H,8-11H2,1-7H3
InChIKey
AFZVCXPHJLLSOE-UHFFFAOYSA-N
Compound name
methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)hept-1-enyl]-3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

454.23553 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.24281 210.7
[M+Na]+ 477.22475 216.5
[M-H]- 453.22825 217.2
[M+NH4]+ 472.26935 220.0
[M+K]+ 493.19869 214.0
[M+H-H2O]+ 437.23279 201.6
[M+HCOO]- 499.23373 229.3
[M+CH3COO]- 513.24938 238.5
[M+Na-2H]- 475.21020 204.7
[M]+ 454.23498 221.2
[M]- 454.23608 221.2
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