CID 102239863

Masonine

Structural Information

Molecular Formula
C17H17NO4
SMILES
CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5
InChI
InChI=1S/C17H17NO4/c1-18-5-4-9-2-3-12-15(16(9)18)10-6-13-14(21-8-20-13)7-11(10)17(19)22-12/h2,6-7,12,15-16H,3-5,8H2,1H3/t12-,15-,16-/m1/s1
InChIKey
WSTVHYSEOYCWBB-DAXOMENPSA-N
Compound name
(2S,3S,10R)-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

299.11575 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.123026 164.3
[M+Na]+ 322.104968 173.1
[M-H]- 298.108474 171.8
[M+NH4]+ 317.149573 181.8
[M+K]+ 338.078908 171.8
[M+H-H2O]+ 282.113010 159.1
[M+HCOO]- 344.113951 176.1
[M+CH3COO]- 358.129601 176.0
[M+Na-2H]- 320.090416 166.8
[M]+ 299.11520142 165.5
[M]- 299.11629858 165.5
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