CID 90658676

4-amino-demethoxy-q6h2

Structural Information

Molecular Formula
C38H59NO2
SMILES
CC1=C(C(=C(C=C1O)OC)N)C/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/C38H59NO2/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(40)27-37(41-9)38(35)39/h15,17,19,21,23,25,27,40H,10-14,16,18,20,22,24,26,39H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+
InChIKey
NEHNYHODQZCAIT-NSUIJKAQSA-N
Compound name
4-amino-3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxy-2-methylphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

561.4546 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.46188 249.8
[M+Na]+ 584.44382 254.6
[M+NH4]+ 579.48842 249.7
[M+K]+ 600.41776 251.4
[M-H]- 560.44732 243.5
[M+Na-2H]- 582.42927 251.5
[M]+ 561.45405 248.4
[M]- 561.45515 248.4
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.