CID 125181439

Mmb018

Structural Information

Molecular Formula
C20H28N2O3
SMILES
CCCCCN1C=C(C2=CC=CC=C21)C(=O)N[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C20H28N2O3/c1-5-6-9-12-22-13-16(15-10-7-8-11-17(15)22)19(23)21-18(14(2)3)20(24)25-4/h7-8,10-11,13-14,18H,5-6,9,12H2,1-4H3,(H,21,23)/t18-/m0/s1
InChIKey
XOVHYVWQBVNONJ-SFHVURJKSA-N
Compound name
methyl (2S)-3-methyl-2-[(1-pentylindole-3-carbonyl)amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

344.21 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.217276 187.1
[M+Na]+ 367.199218 192.2
[M-H]- 343.202724 190.0
[M+NH4]+ 362.243823 201.7
[M+K]+ 383.173158 189.4
[M+H-H2O]+ 327.207260 179.2
[M+HCOO]- 389.208201 206.7
[M+CH3COO]- 403.223851 217.8
[M+Na-2H]- 365.184666 185.4
[M]+ 344.20945142 192.7
[M]- 344.21054858 192.7
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