CID 5270975

Schembl6690572

Structural Information

Molecular Formula
C21H27NO4
SMILES
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C(=C2C(CC)N)OC
InChI
InChI=1S/C21H27NO4/c1-6-8-12-11-15(23)25-20-16(12)19-13(9-10-21(3,4)26-19)18(24-5)17(20)14(22)7-2/h9-11,14H,6-8,22H2,1-5H3
InChIKey
KQRCTEJJAASFRK-UHFFFAOYSA-N
Compound name
6-(1-aminopropyl)-5-methoxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

357.194 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.20128 188.5
[M+Na]+ 380.18322 197.9
[M-H]- 356.18672 195.2
[M+NH4]+ 375.22782 203.1
[M+K]+ 396.15716 196.5
[M+H-H2O]+ 340.19126 180.8
[M+HCOO]- 402.19220 205.2
[M+CH3COO]- 416.20785 223.1
[M+Na-2H]- 378.16867 192.1
[M]+ 357.19345 195.3
[M]- 357.19455 195.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe