CID 171119025

3-methoxy-3'-hydroxyleprotene

Structural Information

Molecular Formula
C41H50O2
SMILES
CC1=CC(=C(C(=C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=C(C=C2C)OC)C)C)/C)/C)C)C)O
InChI
InChI=1S/C41H50O2/c1-28(18-14-20-30(3)22-24-38-32(5)26-40(42)36(9)34(38)7)16-12-13-17-29(2)19-15-21-31(4)23-25-39-33(6)27-41(43-11)37(10)35(39)8/h12-27,42H,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,28-16+,29-17+,30-20+,31-21+
InChIKey
NMDUIRDPZACVNV-OIRRSCHYSA-N
Compound name
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.3811 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.38838 245.4
[M+Na]+ 597.37032 249.2
[M-H]- 573.37382 248.9
[M+NH4]+ 592.41492 250.0
[M+K]+ 613.34426 237.3
[M+H-H2O]+ 557.37836 236.8
[M+HCOO]- 619.37930 257.3
[M+CH3COO]- 633.39495 264.1
[M+Na-2H]- 595.35577 229.7
[M]+ 574.38055 248.8
[M]- 574.38165 248.8
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.