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 215.9
[M+Na]+ 500.20772 216.5
[M-H]- 476.21122 217.8
[M+NH4]+ 495.25232 223.8
[M+K]+ 516.18166 213.6
[M+H-H2O]+ 460.21576 207.3
[M+HCOO]- 522.21670 226.8
[M+CH3COO]- 536.23235 238.3
[M+Na-2H]- 498.19317 214.2
[M]+ 477.21795 224.7
[M]- 477.21905 224.7
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