CID 3067213

4-(n-(3-quaiazulenyl)carbamoyl)butyric acid

Structural Information

Molecular Formula

C₂₀H₂₅NO₃

SMILES

CCC(C(=O)NC1=CC(=C2C1=C(C=CC(=C2)C(C)C)C)C)C(=O)O

InChI

InChI=1S/C20H25NO3/c1-6-15(20(23)24)19(22)21-17-9-13(5)16-10-14(11(2)3)8-7-12(4)18(16)17/h7-11,15H,6H2,1-5H3,(H,21,22)(H,23,24)

InChIKey

WNNZFMPEHUCJTR-UHFFFAOYSA-N

Compound name

2-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)carbamoyl]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 327.18344 Da
Monoisotopic Mass: 5.1
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]+	328.190716	177.0
[M+Na]+	350.172658	182.0
[M-H]-	326.176164	182.2
[M+NH4]+	345.217263	192.5
[M+K]+	366.146598	183.9
[M+H-H2O]+	310.180700	172.2
[M+HCOO]-	372.181641	195.9
[M+CH3COO]-	386.197291	215.7
[M+Na-2H]-	348.158106	173.9
[M]+	327.18289142	177.8
[M]-	327.18398858	177.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.