CID 90658102

2-demethyl-4-amino-demethoxy-q6h2

Structural Information

Molecular Formula
C37H57NO2
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)O)OC)N)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C37H57NO2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(39)27-36(40-8)37(34)38/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25,38H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+
InChIKey
JTLNJQPPHCEOEJ-FRICUITQSA-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-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

547.4389 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.44618 250.5
[M+Na]+ 570.42812 250.0
[M+NH4]+ 565.47272 244.9
[M+K]+ 586.40206 246.7
[M-H]- 546.43162 238.7
[M+Na-2H]- 568.41357 246.5
[M]+ 547.43835 243.5
[M]- 547.43945 243.5
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.