CID 10321153

N-palmitoyl tryptophan

Structural Information

Molecular Formula
C27H42N2O3
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C27H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)29-25(27(31)32)20-22-21-28-24-18-16-15-17-23(22)24/h15-18,21,25,28H,2-14,19-20H2,1H3,(H,29,30)(H,31,32)/t25-/m0/s1
InChIKey
YFPVRCYDDXYINM-VWLOTQADSA-N
Compound name
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

442.31955 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.32683 217.8
[M+Na]+ 465.30877 217.9
[M-H]- 441.31227 215.8
[M+NH4]+ 460.35337 226.4
[M+K]+ 481.28271 211.4
[M+H-H2O]+ 425.31681 208.4
[M+HCOO]- 487.31775 232.8
[M+CH3COO]- 501.33340 232.0
[M+Na-2H]- 463.29422 213.5
[M]+ 442.31900 222.1
[M]- 442.32010 222.1
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