CID 198530

Tetrahydrolyngbyatoxin a

Structural Information

Molecular Formula
C27H43N3O2
SMILES
CCC(C)(CCCC(C)C)C1=C2C3=C(C=C1)N(C(C(=O)NC(CC3=CN2)CO)C(C)C)C
InChI
InChI=1S/C27H43N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h11-12,15,17-18,20,25,28,31H,8-10,13-14,16H2,1-7H3,(H,29,32)
InChIKey
MVWHOFFXLAVWJV-UHFFFAOYSA-N
Compound name
5-(3,7-dimethyloctan-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.33554 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.34282 209.9
[M+Na]+ 464.32476 207.7
[M-H]- 440.32826 208.1
[M+NH4]+ 459.36936 208.2
[M+K]+ 480.29870 206.9
[M+H-H2O]+ 424.33280 199.4
[M+HCOO]- 486.33374 208.6
[M+CH3COO]- 500.34939 208.9
[M+Na-2H]- 462.31021 209.2
[M]+ 441.33499 208.3
[M]- 441.33609 208.3
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.