CID 137700478

Mmb022

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
1
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]+ 343.201616 185.8
[M+Na]+ 365.183558 191.2
[M-H]- 341.187064 188.7
[M+NH4]+ 360.228163 200.4
[M+K]+ 381.157498 187.8
[M+H-H2O]+ 325.191600 178.0
[M+HCOO]- 387.192541 205.6
[M+CH3COO]- 401.208191 217.0
[M+Na-2H]- 363.169006 184.2
[M]+ 342.19379142 190.6
[M]- 342.19488858 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.