CID 5275472

1,4-benzenediol, 2-[(2e,6e,10e,14r)-15-hydroxy-3,7,11,14,15-pentamethyl-2,6,10-hexadecatrienyl]-6-methyl-

Structural Information

Molecular Formula
C28H44O3
SMILES
CC1=CC(=CC(=C1O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC[C@@H](C)C(C)(C)O)O
InChI
InChI=1S/C28H44O3/c1-20(10-8-12-21(2)14-16-24(5)28(6,7)31)11-9-13-22(3)15-17-25-19-26(29)18-23(4)27(25)30/h11-12,15,18-19,24,29-31H,8-10,13-14,16-17H2,1-7H3/b20-11+,21-12+,22-15+/t24-/m1/s1
InChIKey
JQEUHGBXGMCPPJ-SLCNXHHWSA-N
Compound name
2-[(2E,6E,10E,14R)-15-hydroxy-3,7,11,14,15-pentamethylhexadeca-2,6,10-trienyl]-6-methylbenzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.32904 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.33632 213.4
[M+Na]+ 451.31826 214.5
[M-H]- 427.32176 211.0
[M+NH4]+ 446.36286 221.8
[M+K]+ 467.29220 208.4
[M+H-H2O]+ 411.32630 207.0
[M+HCOO]- 473.32724 222.8
[M+CH3COO]- 487.34289 229.7
[M+Na-2H]- 449.30371 204.5
[M]+ 428.32849 214.7
[M]- 428.32959 214.7
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.