CID 24768548

(2s)-8-[(tert-butoxycarbonyl)amino]-2-(1h-indol-3-yl)octanoic acid

Structural Information

Molecular Formula
C21H30N2O4
SMILES
CC(C)(C)OC(=O)NCCCCCC[C@@H](C1=CNC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/t16-/m0/s1
InChIKey
AWVCKFLATUTBCX-INIZCTEOSA-N
Compound name
(2S)-2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

374.22055 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.22783 194.5
[M+Na]+ 397.20977 197.8
[M-H]- 373.21327 194.3
[M+NH4]+ 392.25437 206.3
[M+K]+ 413.18371 194.0
[M+H-H2O]+ 357.21781 187.2
[M+HCOO]- 419.21875 210.4
[M+CH3COO]- 433.23440 215.7
[M+Na-2H]- 395.19522 194.6
[M]+ 374.22000 197.7
[M]- 374.22110 197.7
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