CID 171119591

Cerotylserotonin

Structural Information

Molecular Formula
C36H62N2O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O
InChI
InChI=1S/C36H62N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(40)37-29-28-32-31-38-35-27-26-33(39)30-34(32)35/h26-27,30-31,38-39H,2-25,28-29H2,1H3,(H,37,40)
InChIKey
KUHUJFADJUAECD-UHFFFAOYSA-N
Compound name
N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]hexacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.48114 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.48842 252.4
[M+Na]+ 577.47036 249.8
[M-H]- 553.47386 248.6
[M+NH4]+ 572.51496 256.8
[M+K]+ 593.44430 240.2
[M+H-H2O]+ 537.47840 241.4
[M+HCOO]- 599.47934 265.8
[M+CH3COO]- 613.49499 256.1
[M+Na-2H]- 575.45581 245.1
[M]+ 554.48059 260.7
[M]- 554.48169 260.7
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.