CID 68294649

4-dimethylallyl-l-abrine

Structural Information

Molecular Formula
C17H22N2O2
SMILES
CC(=CCC1=C2C(=CC=C1)NC=C2C[C@@H](C(=O)O)NC)C
InChI
InChI=1S/C17H22N2O2/c1-11(2)7-8-12-5-4-6-14-16(12)13(10-19-14)9-15(18-3)17(20)21/h4-7,10,15,18-19H,8-9H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKey
QQMWUGXCTSAHLX-HNNXBMFYSA-N
Compound name
(2S)-2-(methylamino)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

286.16812 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.175396 170.4
[M+Na]+ 309.157338 176.3
[M-H]- 285.160844 170.9
[M+NH4]+ 304.201943 186.1
[M+K]+ 325.131278 171.3
[M+H-H2O]+ 269.165380 163.6
[M+HCOO]- 331.166321 188.8
[M+CH3COO]- 345.181971 201.8
[M+Na-2H]- 307.142786 170.5
[M]+ 286.16757142 170.4
[M]- 286.16866858 170.4
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