CID 22898

1-naphthaleneacetic acid, alpha,alpha-bis(3-(diethylamino)propyl)-, dihydrochloride

Structural Information

Molecular Formula
C26H40N2O2
SMILES
CCN(CC)CCCC(CCCN(CC)CC)(C1=CC=CC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C26H40N2O2/c1-5-27(6-2)20-12-18-26(25(29)30,19-13-21-28(7-3)8-4)24-17-11-15-22-14-9-10-16-23(22)24/h9-11,14-17H,5-8,12-13,18-21H2,1-4H3,(H,29,30)
InChIKey
RHLMUTCFLCCRTH-UHFFFAOYSA-N
Compound name
5-(diethylamino)-2-[3-(diethylamino)propyl]-2-naphthalen-1-ylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.309 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.31628 209.5
[M+Na]+ 435.29822 210.0
[M-H]- 411.30172 212.9
[M+NH4]+ 430.34282 220.7
[M+K]+ 451.27216 206.9
[M+H-H2O]+ 395.30626 200.3
[M+HCOO]- 457.30720 227.5
[M+CH3COO]- 471.32285 239.2
[M+Na-2H]- 433.28367 209.6
[M]+ 412.30845 214.6
[M]- 412.30955 214.6
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.