CID 131752942

11-hydroxytubotaiwine

Structural Information

Molecular Formula
C20H24N2O3
SMILES
CCC1C2CCN3C1C4(CC3)C5=C(C=C(C=C5)O)NC4=C2C(=O)OC
InChI
InChI=1S/C20H24N2O3/c1-3-12-13-6-8-22-9-7-20(18(12)22)14-5-4-11(23)10-15(14)21-17(20)16(13)19(24)25-2/h4-5,10,12-13,18,21,23H,3,6-9H2,1-2H3
InChIKey
ILEBWSZOKJHVSX-UHFFFAOYSA-N
Compound name
methyl 18-ethyl-5-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

340.17868 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.18596 182.2
[M+Na]+ 363.16790 188.7
[M-H]- 339.17140 182.2
[M+NH4]+ 358.21250 201.7
[M+K]+ 379.14184 182.7
[M+H-H2O]+ 323.17594 175.3
[M+HCOO]- 385.17688 190.2
[M+CH3COO]- 399.19253 190.5
[M+Na-2H]- 361.15335 181.9
[M]+ 340.17813 181.5
[M]- 340.17923 181.5
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

patents stripe