CID 118423674

289478-40-6

Structural Information

Molecular Formula
C33H34O5
SMILES
CCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)OCCCCCCOC(=O)C=C
InChI
InChI=1S/C33H34O5/c1-3-9-26-10-12-27(13-11-26)14-15-28-16-20-31(21-17-28)38-33(35)29-18-22-30(23-19-29)36-24-7-5-6-8-25-37-32(34)4-2/h4,10-13,16-23H,2-3,5-9,24-25H2,1H3
InChIKey
XRBDPPOQVFXEOG-UHFFFAOYSA-N
Compound name
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

510.24063 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.24791 232.8
[M+Na]+ 533.22985 238.4
[M-H]- 509.23335 237.2
[M+NH4]+ 528.27445 237.0
[M+K]+ 549.20379 228.9
[M+H-H2O]+ 493.23789 215.3
[M+HCOO]- 555.23883 245.5
[M+CH3COO]- 569.25448 244.2
[M+Na-2H]- 531.21530 227.3
[M]+ 510.24008 232.4
[M]- 510.24118 232.4
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