CID 137700478

Methyl(1-(pent-4-en-1-yl)-1h-indole-3-carbonyl)-l-valinate

Structural Information

Molecular Formula
C20H26N2O3
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)C1=CN(C2=CC=CC=C21)CCCC=C
InChI
InChI=1S/C20H26N2O3/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/h5,7-8,10-11,13-14,18H,1,6,9,12H2,2-4H3,(H,21,23)/t18-/m0/s1
InChIKey
RQVMOMGJHFPBNR-SFHVURJKSA-N
Compound name
methyl (2S)-3-methyl-2-[(1-pent-4-enylindole-3-carbonyl)amino]butanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

342.19434 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.20162 185.8
[M+Na]+ 365.18356 191.2
[M-H]- 341.18706 188.7
[M+NH4]+ 360.22816 200.4
[M+K]+ 381.15750 187.8
[M+H-H2O]+ 325.19160 178.0
[M+HCOO]- 387.19254 205.6
[M+CH3COO]- 401.20819 217.0
[M+Na-2H]- 363.16901 184.2
[M]+ 342.19379 190.6
[M]- 342.19489 190.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.