CID 162718

Nivalin p

Structural Information

Molecular Formula
C17H21NO3
SMILES
CN1CC[C@@]23C[C@@H](CC=C2OC4=CC(=CC(=C34)C1)OC)O
InChI
InChI=1S/C17H21NO3/c1-18-6-5-17-9-12(19)3-4-15(17)21-14-8-13(20-2)7-11(10-18)16(14)17/h4,7-8,12,19H,3,5-6,9-10H2,1-2H3/t12-,17-/m1/s1
InChIKey
KIDCLLVRQLYIGO-SJKOYZFVSA-N
Compound name
(1S,15R)-8-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,12-tetraen-15-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

287.15213 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.159406 166.8
[M+Na]+ 310.141348 173.7
[M-H]- 286.144854 172.2
[M+NH4]+ 305.185953 185.1
[M+K]+ 326.115288 172.9
[M+H-H2O]+ 270.149390 160.7
[M+HCOO]- 332.150331 179.9
[M+CH3COO]- 346.165981 177.3
[M+Na-2H]- 308.126796 170.8
[M]+ 287.15158142 164.9
[M]- 287.15267858 164.9
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

No patent data available for this compound.