CID 112670

Einecs 264-205-9

Structural Information

Molecular Formula
C36H66O2
SMILES
CCCCCCCCCCCCCCC(C)C1=C(C=C(C(=C1)O)C(C)CCCCCCCCCCCC)O
InChI
InChI=1S/C36H66O2/c1-5-7-9-11-13-15-17-18-20-22-24-26-28-32(4)34-30-35(37)33(29-36(34)38)31(3)27-25-23-21-19-16-14-12-10-8-6-2/h29-32,37-38H,5-28H2,1-4H3
InChIKey
NLVJTITUNTXJIR-UHFFFAOYSA-N
Compound name
2-hexadecan-2-yl-5-tetradecan-2-ylbenzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

530.5063 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.513576 251.4
[M+Na]+ 553.495518 248.3
[M-H]- 529.499024 247.8
[M+NH4]+ 548.540123 256.1
[M+K]+ 569.469458 240.4
[M+H-H2O]+ 513.503560 241.7
[M+HCOO]- 575.504501 262.0
[M+CH3COO]- 589.520151 254.9
[M+Na-2H]- 551.480966 239.6
[M]+ 530.50575142 259.9
[M]- 530.50684858 259.9
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

No patent data available for this compound.