CID 9855170

Decamethoxin

Structural Information

Molecular Formula
C38H74N2O4
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C[N+](C)(C)CCCCCCCCCC[N+](C)(C)CC(=O)O[C@@H]2C[C@@H](CC[C@H]2C(C)C)C)C(C)C
InChI
InChI=1S/C38H74N2O4/c1-29(2)33-21-19-31(5)25-35(33)43-37(41)27-39(7,8)23-17-15-13-11-12-14-16-18-24-40(9,10)28-38(42)44-36-26-32(6)20-22-34(36)30(3)4/h29-36H,11-28H2,1-10H3/q+2/t31-,32-,33+,34+,35-,36-/m1/s1
InChIKey
ZADGGFKUEYIBJC-YCRUICEYSA-N
Compound name
10-[dimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

48
References

171
Patents

622.5649 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.57218 271.8
[M+Na]+ 645.55412 281.5
[M-H]- 621.55762 273.2
[M+NH4]+ 640.59872 281.5
[M+K]+ 661.52806 277.9
[M+H-H2O]+ 605.56216 263.5
[M+HCOO]- 667.56310 291.5
[M+CH3COO]- 681.57875 268.0
[M+Na-2H]- 643.53957 258.3
[M]+ 622.56435 269.7
[M]- 622.56545 269.7
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.