CID 85668777

Erbitux

Structural Information

Molecular Formula

C₁₇H₂₃NO₂

SMILES

CC1(C(=C)N(C2=CC=CC=C21)CCCCCC(=O)O)C

InChI

InChI=1S/C17H23NO2/c1-13-17(2,3)14-9-6-7-10-15(14)18(13)12-8-4-5-11-16(19)20/h6-7,9-10H,1,4-5,8,11-12H2,2-3H3,(H,19,20)

InChIKey

LVVRHAVPVOVPGG-UHFFFAOYSA-N

Compound name

6-(3,3-dimethyl-2-methylideneindol-1-yl)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 273.17288 Da
Monoisotopic Mass: 4.0
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]+	274.180156	166.1
[M+Na]+	296.162098	174.0
[M-H]-	272.165604	167.8
[M+NH4]+	291.206703	185.7
[M+K]+	312.136038	169.2
[M+H-H2O]+	256.170140	160.3
[M+HCOO]-	318.171081	184.2
[M+CH3COO]-	332.186731	199.3
[M+Na-2H]-	294.147546	167.3
[M]+	273.17233142	168.0
[M]-	273.17342858	168.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe