CID 50986247

2-methoxy-6-all-trans-nonaprenylhydroquinone

Structural Information

Molecular Formula
C52H80O3
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)O)OC)O)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C52H80O3/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53)39-51(55-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+
InChIKey
SKAOREKNLOKWTC-JSGWLJPKSA-N
Compound name
2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]benzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

752.6107 Da
Monoisotopic Mass

18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.61798 266.1
[M+Na]+ 775.59992 277.5
[M-H]- 751.60342 262.2
[M+NH4]+ 770.64452 277.1
[M+K]+ 791.57386 283.1
[M+H-H2O]+ 735.60796 268.6
[M+HCOO]- 797.60890 258.6
[M+CH3COO]- 811.62455 294.5
[M+Na-2H]- 773.58537 253.8
[M]+ 752.61015 264.0
[M]- 752.61125 264.0
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

No patent data available for this compound.