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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.19072 177.0
[M+Na]+ 350.17266 182.0
[M-H]- 326.17616 182.2
[M+NH4]+ 345.21726 192.5
[M+K]+ 366.14660 183.9
[M+H-H2O]+ 310.18070 172.2
[M+HCOO]- 372.18164 195.9
[M+CH3COO]- 386.19729 215.7
[M+Na-2H]- 348.15811 173.9
[M]+ 327.18289 177.8
[M]- 327.18399 177.8
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.