CID 480952

.beta.-hydroxy-hc-toxin

Structural Information

Molecular Formula
C21H34N4O6
SMILES
CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C)CCCCCC(=O)CCO
InChI
InChI=1S/C21H34N4O6/c1-13-18(28)22-14(2)19(29)24-16(8-5-3-4-7-15(27)10-12-26)21(31)25-11-6-9-17(25)20(30)23-13/h13-14,16-17,26H,3-12H2,1-2H3,(H,22,28)(H,23,30)(H,24,29)
InChIKey
SKXHRBLNXBVFDD-UHFFFAOYSA-N
Compound name
3-(8-hydroxy-6-oxooctyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.24783 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.25511 206.9
[M+Na]+ 461.23705 209.9
[M-H]- 437.24055 198.1
[M+NH4]+ 456.28165 208.5
[M+K]+ 477.21099 204.6
[M+H-H2O]+ 421.24509 202.5
[M+HCOO]- 483.24603 209.2
[M+CH3COO]- 497.26168 219.3
[M+Na-2H]- 459.22250 197.3
[M]+ 438.24728 198.7
[M]- 438.24838 198.7
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

No patent data available for this compound.