CID 54689614

Schembl5880737

Structural Information

Molecular Formula
C24H34N2O3
SMILES
CCCN(C1=CC=CC(=C1)N)C2=C(CC(OC2=O)(C3CCCC3)C4CCCC4)O
InChI
InChI=1S/C24H34N2O3/c1-2-14-26(20-13-7-12-19(25)15-20)22-21(27)16-24(29-23(22)28,17-8-3-4-9-17)18-10-5-6-11-18/h7,12-13,15,17-18,27H,2-6,8-11,14,16,25H2,1H3
InChIKey
HWDMKFJRVVHGIT-UHFFFAOYSA-N
Compound name
5-(3-amino-N-propylanilino)-2,2-dicyclopentyl-4-hydroxy-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

398.25696 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.26424 197.2
[M+Na]+ 421.24618 198.3
[M-H]- 397.24968 208.8
[M+NH4]+ 416.29078 210.7
[M+K]+ 437.22012 195.2
[M+H-H2O]+ 381.25422 189.3
[M+HCOO]- 443.25516 214.0
[M+CH3COO]- 457.27081 226.0
[M+Na-2H]- 419.23163 192.1
[M]+ 398.25641 190.9
[M]- 398.25751 190.9
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

patents stripe