CID 9956704

Ksg-504

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

13
References

4
Patents

477.2185 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.225776 215.9
[M+Na]+ 500.207718 216.5
[M-H]- 476.211224 217.8
[M+NH4]+ 495.252323 223.8
[M+K]+ 516.181658 213.6
[M+H-H2O]+ 460.215760 207.3
[M+HCOO]- 522.216701 226.8
[M+CH3COO]- 536.232351 238.3
[M+Na-2H]- 498.193166 214.2
[M]+ 477.21795142 224.7
[M]- 477.21904858 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