CID 14993925

N-stearoyl tryptophan

Structural Information

Molecular Formula
C29H46N2O3
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C29H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h17-20,23,27,30H,2-16,21-22H2,1H3,(H,31,32)(H,33,34)/t27-/m0/s1
InChIKey
QZMGCBALCCFOPR-MHZLTWQESA-N
Compound name
(2S)-3-(1H-indol-3-yl)-2-(octadecanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

470.35083 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.35811 226.4
[M+Na]+ 493.34005 225.7
[M-H]- 469.34355 224.0
[M+NH4]+ 488.38465 233.8
[M+K]+ 509.31399 218.7
[M+H-H2O]+ 453.34809 216.7
[M+HCOO]- 515.34903 240.7
[M+CH3COO]- 529.36468 237.8
[M+Na-2H]- 491.32550 221.1
[M]+ 470.35028 231.4
[M]- 470.35138 231.4
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