CID 112668

1,4-benzenediol, bis(1-methylpentadecyl)-

Structural Information

Molecular Formula
C38H70O2
SMILES
CCCCCCCCCCCCCCC(C)C1=CC(=C(C=C1O)C(C)CCCCCCCCCCCCCC)O
InChI
InChI=1S/C38H70O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-33(3)35-31-38(40)36(32-37(35)39)34(4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h31-34,39-40H,5-30H2,1-4H3
InChIKey
BLWQZSLAARXNGD-UHFFFAOYSA-N
Compound name
2,5-di(hexadecan-2-yl)benzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

558.5376 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.54488 259.7
[M+Na]+ 581.52682 255.8
[M-H]- 557.53032 255.7
[M+NH4]+ 576.57142 242.8
[M+K]+ 597.50076 247.4
[M+H-H2O]+ 541.53486 249.6
[M+HCOO]- 603.53580 252.7
[M+CH3COO]- 617.55145 260.6
[M+Na-2H]- 579.51227 247.0
[M]+ 558.53705 269.0
[M]- 558.53815 269.0
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