CID 90657813

3-hexaprenyl-4-amino-5-methoxybenzoate

Structural Information

Molecular Formula
C38H57NO3
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)N)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C38H57NO3/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(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25,39H2,1-8H3,(H,40,41)/b29-16+,30-18+,31-20+,32-22+,33-24+
InChIKey
DNPLRSNKHVWUBM-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-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

575.43384 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.44112 232.0
[M+Na]+ 598.42306 245.3
[M-H]- 574.42656 230.5
[M+NH4]+ 593.46766 239.7
[M+K]+ 614.39700 243.8
[M+H-H2O]+ 558.43110 247.5
[M+HCOO]- 620.43204 231.6
[M+CH3COO]- 634.44769 265.0
[M+Na-2H]- 596.40851 238.3
[M]+ 575.43329 227.7
[M]- 575.43439 227.7
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

No patent data available for this compound.