CID 154703793

5-adamantyl-iaa

Structural Information

Molecular Formula

C₂₀H₂₃NO₂

SMILES

C1C2CC3CC1CC(C2)(C3)C4=CC5=C(C=C4)NC=C5CC(=O)O

InChI

InChI=1S/C20H23NO2/c22-19(23)6-15-11-21-18-2-1-16(7-17(15)18)20-8-12-3-13(9-20)5-14(4-12)10-20/h1-2,7,11-14,21H,3-6,8-10H2,(H,22,23)

InChIKey

YVLXUUNCRVEHPG-UHFFFAOYSA-N

Compound name

2-[5-(1-adamantyl)-1H-indol-3-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 309.17288 Da
Monoisotopic Mass: 4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	310.180156	168.6
[M+Na]+	332.162098	171.2
[M-H]-	308.165604	164.4
[M+NH4]+	327.206703	189.8
[M+K]+	348.136038	164.6
[M+H-H2O]+	292.170140	160.2
[M+HCOO]-	354.171081	171.8
[M+CH3COO]-	368.186731	175.2
[M+Na-2H]-	330.147546	175.6
[M]+	309.17233142	168.2
[M]-	309.17342858	168.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe