CID 379496

Nsc664157

Structural Information

Molecular Formula
C30H54O2
SMILES
CCCC(CC)C1=C(C(=C(C(=C1C(CC)CCC)O)O)C(CC)CCC)C(CC)CCC
InChI
InChI=1S/C30H54O2/c1-9-17-21(13-5)25-26(22(14-6)18-10-2)28(24(16-8)20-12-4)30(32)29(31)27(25)23(15-7)19-11-3/h21-24,31-32H,9-20H2,1-8H3
InChIKey
MERZOBJQFOCPRA-UHFFFAOYSA-N
Compound name
3,4,5,6-tetra(hexan-3-yl)benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.41238 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.41966 223.2
[M+Na]+ 469.40160 224.3
[M-H]- 445.40510 222.1
[M+NH4]+ 464.44620 232.2
[M+K]+ 485.37554 219.2
[M+H-H2O]+ 429.40964 215.9
[M+HCOO]- 491.41058 234.0
[M+CH3COO]- 505.42623 242.1
[M+Na-2H]- 467.38705 211.1
[M]+ 446.41183 229.3
[M]- 446.41293 229.3
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.