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

literature stripe

Patent stripe

patents stripe