CID 133663

81364-78-5

Structural Information

Molecular Formula
C27H43NO2
SMILES
CCCCCCCCCCCCCCCCCCC1=CC2=C(N1)C=CC(=C2)C(=O)O
InChI
InChI=1S/C27H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-22-24-21-23(27(29)30)19-20-26(24)28-25/h19-22,28H,2-18H2,1H3,(H,29,30)
InChIKey
OMJDPZWMJSXLDV-UHFFFAOYSA-N
Compound name
2-octadecyl-1H-indole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

413.32938 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.33666 212.2
[M+Na]+ 436.31860 214.7
[M-H]- 412.32210 210.4
[M+NH4]+ 431.36320 223.0
[M+K]+ 452.29254 206.8
[M+H-H2O]+ 396.32664 203.3
[M+HCOO]- 458.32758 227.8
[M+CH3COO]- 472.34323 225.8
[M+Na-2H]- 434.30405 208.7
[M]+ 413.32883 218.3
[M]- 413.32993 218.3
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