CID 77292

3700-60-5

Structural Information

Molecular Formula
C41H80N6O3
SMILES
CCCCCCCCCCCCNCCNCCNCC1=CC(=CC(=C1O)CNCCNCCNCCCCCCCCCCCC)C(=O)O
InChI
InChI=1S/C41H80N6O3/c1-3-5-7-9-11-13-15-17-19-21-23-42-25-27-44-29-31-46-35-38-33-37(41(49)50)34-39(40(38)48)36-47-32-30-45-28-26-43-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,42-48H,3-32,35-36H2,1-2H3,(H,49,50)
InChIKey
KGFIROGXAACOEV-UHFFFAOYSA-N
Compound name
3,5-bis[[2-[2-(dodecylamino)ethylamino]ethylamino]methyl]-4-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.6292 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.63648 301.0
[M+Na]+ 727.61842 310.5
[M-H]- 703.62192 295.1
[M+NH4]+ 722.66302 290.9
[M+K]+ 743.59236 305.4
[M+H-H2O]+ 687.62646 292.8
[M+HCOO]- 749.62740 296.1
[M+CH3COO]- 763.64305 300.0
[M+Na-2H]- 725.60387 278.9
[M]+ 704.62865 284.3
[M]- 704.62975 284.3
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.