CID 482212

Schembl29588752

Structural Information

Molecular Formula
C21H34N2O6
SMILES
CCCCCCCCCCCCCCNC(=O)C1=C(C(=C(C=C1O)O)[N+](=O)[O-])O
InChI
InChI=1S/C21H34N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-21(27)18-16(24)15-17(25)19(20(18)26)23(28)29/h15,24-26H,2-14H2,1H3,(H,22,27)
InChIKey
DYWCVKADQWMTIL-UHFFFAOYSA-N
Compound name
2,4,6-trihydroxy-3-nitro-N-tetradecylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

410.2417 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.24898 201.3
[M+Na]+ 433.23092 202.9
[M-H]- 409.23442 199.6
[M+NH4]+ 428.27552 210.8
[M+K]+ 449.20486 194.4
[M+H-H2O]+ 393.23896 197.8
[M+HCOO]- 455.23990 225.2
[M+CH3COO]- 469.25555 218.1
[M+Na-2H]- 431.21637 200.0
[M]+ 410.24115 203.5
[M]- 410.24225 203.5
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

No patent data available for this compound.