CID 126700775

3-(2-(3,3-bis(hydroxymethyl)hexoxy)-5-(2-ethyl-4-(4-(4-pentylcyclohexyl)phenyl)phenyl)-3-(3-(2-methylprop-2-enoyloxy)propyl)phenyl)propyl 2-methylprop-2-enoate

Structural Information

Molecular Formula
C53H74O7
SMILES
CCCCCC1CCC(CC1)C2=CC=C(C=C2)C3=CC(=C(C=C3)C4=CC(=C(C(=C4)CCCOC(=O)C(=C)C)OCCC(CCC)(CO)CO)CCCOC(=O)C(=C)C)CC
InChI
InChI=1S/C53H74O7/c1-8-11-12-15-40-18-20-42(21-19-40)43-22-24-44(25-23-43)45-26-27-49(41(10-3)33-45)48-34-46(16-13-30-59-51(56)38(4)5)50(58-32-29-53(36-54,37-55)28-9-2)47(35-48)17-14-31-60-52(57)39(6)7/h22-27,33-35,40,42,54-55H,4,6,8-21,28-32,36-37H2,1-3,5,7H3
InChIKey
LLAFGCPVOHRKCW-UHFFFAOYSA-N
Compound name
3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

822.54346 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.55074 308.4
[M+Na]+ 845.53268 300.4
[M-H]- 821.53618 312.4
[M+NH4]+ 840.57728 298.5
[M+K]+ 861.50662 295.2
[M+H-H2O]+ 805.54072 294.2
[M+HCOO]- 867.54166 310.1
[M+CH3COO]- 881.55731 304.3
[M+Na-2H]- 843.51813 291.4
[M]+ 822.54291 313.1
[M]- 822.54401 313.1
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

patents stripe