CID 50986193

2-methoxy-3-methyl-6-all-trans-nonaprenylhydroquinone

Structural Information

Molecular Formula
C53H82O3
SMILES
CC1=C(C(=C(C=C1O)OC)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C53H82O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+
InChIKey
GLNRSJSLTUCXTP-IQSNHBBHSA-N
Compound name
5-methoxy-2-methyl-3-[(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

766.6264 Da
Monoisotopic Mass

18.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.63368 270.2
[M+Na]+ 789.61562 281.3
[M-H]- 765.61912 266.4
[M+NH4]+ 784.66022 281.4
[M+K]+ 805.58956 287.7
[M+H-H2O]+ 749.62366 272.4
[M+HCOO]- 811.62460 262.5
[M+CH3COO]- 825.64025 298.4
[M+Na-2H]- 787.60107 257.4
[M]+ 766.62585 268.2
[M]- 766.62695 268.2
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.