CID 24815904

Piromelatine

Structural Information

Molecular Formula
C17H16N2O4
SMILES
COC1=CC2=C(C=C1)NC=C2CCNC(=O)C3=CC(=O)C=CO3
InChI
InChI=1S/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21)
InChIKey
PNTNBIHOAPJYDB-UHFFFAOYSA-N
Compound name
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxopyran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

24
References

202
Patents

312.111 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11828 169.8
[M+Na]+ 335.10022 178.7
[M-H]- 311.10372 176.4
[M+NH4]+ 330.14482 183.6
[M+K]+ 351.07416 175.2
[M+H-H2O]+ 295.10826 161.6
[M+HCOO]- 357.10920 192.5
[M+CH3COO]- 371.12485 204.2
[M+Na-2H]- 333.08567 175.1
[M]+ 312.11045 174.2
[M]- 312.11155 174.2
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