CID 94384

27689-12-9

Structural Information

Molecular Formula
C29H36O6
SMILES
CC(=C)C(=O)OCCCOC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCCCOC(=O)C(=C)C
InChI
InChI=1S/C29H36O6/c1-21(2)27(30)34-19-7-17-32-25-13-9-23(10-14-25)29(5,6)24-11-15-26(16-12-24)33-18-8-20-35-28(31)22(3)4/h9-16H,1,3,7-8,17-20H2,2,4-6H3
InChIKey
OPZLDVPRAIERSE-UHFFFAOYSA-N
Compound name
3-[4-[2-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

1572
Patents

480.2512 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.25848 219.5
[M+Na]+ 503.24042 221.1
[M-H]- 479.24392 224.3
[M+NH4]+ 498.28502 226.3
[M+K]+ 519.21436 218.4
[M+H-H2O]+ 463.24846 210.0
[M+HCOO]- 525.24940 235.1
[M+CH3COO]- 539.26505 240.1
[M+Na-2H]- 501.22587 215.2
[M]+ 480.25065 227.3
[M]- 480.25175 227.3
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