CID 6479500

Hexacosyl-p-coumarate

Structural Information

Molecular Formula
C35H60O3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC=C(C=C1)O
InChI
InChI=1S/C35H60O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32-38-35(37)31-28-33-26-29-34(36)30-27-33/h26-31,36H,2-25,32H2,1H3/b31-28+
InChIKey
SZCAUZSZQPVKQY-CCFHIKDMSA-N
Compound name
hexacosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

528.4542 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.46148 247.6
[M+Na]+ 551.44342 244.4
[M-H]- 527.44692 244.8
[M+NH4]+ 546.48802 252.4
[M+K]+ 567.41736 236.2
[M+H-H2O]+ 511.45146 236.9
[M+HCOO]- 573.45240 261.7
[M+CH3COO]- 587.46805 250.5
[M+Na-2H]- 549.42887 239.5
[M]+ 528.45365 257.3
[M]- 528.45475 257.3
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