CID 179356

Scorodocarpine a

Structural Information

Molecular Formula
C32H54N2O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O
InChI
InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36)
InChIKey
XNISEOLHGQOJHH-UHFFFAOYSA-N
Compound name
N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]docosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

498.41852 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.42580 235.8
[M+Na]+ 521.40774 235.1
[M-H]- 497.41124 232.9
[M+NH4]+ 516.45234 242.7
[M+K]+ 537.38168 226.3
[M+H-H2O]+ 481.41578 225.5
[M+HCOO]- 543.41672 250.7
[M+CH3COO]- 557.43237 244.8
[M+Na-2H]- 519.39319 230.5
[M]+ 498.41797 242.8
[M]- 498.41907 242.8
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

patents stripe