CID 90659034

Chebi:142619

Structural Information

Molecular Formula
C37H55NO3
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)O)N)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C37H55NO3/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(39)36(33)38/h13,15,17,19,21,23,25-26,39H,8-12,14,16,18,20,22,24,38H2,1-7H3,(H,40,41)/b28-15+,29-17+,30-19+,31-21+,32-23+
InChIKey
RDJHHAKRFMKPKL-IRVXXIIISA-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-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

561.4182 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.42548 252.1
[M+Na]+ 584.40742 239.4
[M-H]- 560.41092 225.4
[M+NH4]+ 579.45202 232.4
[M+K]+ 600.38136 240.7
[M+H-H2O]+ 544.41546 243.9
[M+HCOO]- 606.41640 225.3
[M+CH3COO]- 620.43205 260.1
[M+Na-2H]- 582.39287 234.2
[M]+ 561.41765 221.4
[M]- 561.41875 221.4
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.