CID 9956704

5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid

Structural Information

Molecular Formula
C25H35NO6S
SMILES
CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)C1=CC2=CC=CC=C2C=C1
InChI
InChI=1S/C25H35NO6S/c1-3-4-7-15-26(16-8-17-32-2)25(29)22(12-14-24(27)28)19-33(30,31)23-13-11-20-9-5-6-10-21(20)18-23/h5-6,9-11,13,18,22H,3-4,7-8,12,14-17,19H2,1-2H3,(H,27,28)
InChIKey
BBFYYYDDMZMPLX-UHFFFAOYSA-N
Compound name
5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

477.2185 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.22578 212.2
[M+Na]+ 500.20772 218.5
[M+NH4]+ 495.25232 215.4
[M+K]+ 516.18166 212.6
[M-H]- 476.21122 210.9
[M+Na-2H]- 498.19317 213.5
[M]+ 477.21795 212.8
[M]- 477.21905 212.8
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

patents stripe