CID 5372355

2-methoxy-6-(all-trans-nonaprenyl)phenol

Structural Information

Molecular Formula
C52H80O2
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)OC)O)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C52H80O2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)39-40-50-37-20-38-51(54-11)52(50)53/h20-21,23,25,27,29,31,33,35,37-39,53H,12-19,22,24,26,28,30,32,34,36,40H2,1-11H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+
InChIKey
XRYXRAOXVPWHHK-SSRAZKMSSA-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]phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

736.61584 Da
Monoisotopic Mass

18.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.62312 286.0
[M+Na]+ 759.60506 288.7
[M+NH4]+ 754.64966 288.0
[M+K]+ 775.57900 289.0
[M-H]- 735.60856 278.3
[M+Na-2H]- 757.59051 285.0
[M]+ 736.61529 284.7
[M]- 736.61639 284.7
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

patents stripe