CID 394531

Nsc698076

Structural Information

Molecular Formula
C22H26N2O4
SMILES
CCCCC1=C(C(=C(OC1=O)C2=CN(C3=CC=CC=C32)C)OC(=O)C)N(C)C
InChI
InChI=1S/C22H26N2O4/c1-6-7-10-16-19(23(3)4)21(27-14(2)25)20(28-22(16)26)17-13-24(5)18-12-9-8-11-15(17)18/h8-9,11-13H,6-7,10H2,1-5H3
InChIKey
XWGSXULMWZLITF-UHFFFAOYSA-N
Compound name
[5-butyl-4-(dimethylamino)-2-(1-methylindol-3-yl)-6-oxopyran-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.18927 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.19655 193.7
[M+Na]+ 405.17849 203.6
[M-H]- 381.18199 203.3
[M+NH4]+ 400.22309 206.8
[M+K]+ 421.15243 201.3
[M+H-H2O]+ 365.18653 184.9
[M+HCOO]- 427.18747 216.5
[M+CH3COO]- 441.20312 228.4
[M+Na-2H]- 403.16394 193.8
[M]+ 382.18872 204.1
[M]- 382.18982 204.1
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.