CID 23645973

Bdbm12065

Structural Information

Molecular Formula
C20H23NO6S
SMILES
CCC(C)C1=CC=C(C=C1)OC2=CC=CC=C2S(=O)(=O)N[C@@H](CC(=O)O)C=O
InChI
InChI=1S/C20H23NO6S/c1-3-14(2)15-8-10-17(11-9-15)27-18-6-4-5-7-19(18)28(25,26)21-16(13-22)12-20(23)24/h4-11,13-14,16,21H,3,12H2,1-2H3,(H,23,24)/t14?,16-/m0/s1
InChIKey
UNMXZMXSKXKBNS-WMCAAGNKSA-N
Compound name
(3S)-3-[[2-(4-butan-2-ylphenoxy)phenyl]sulfonylamino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

405.1246 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.13188 192.0
[M+Na]+ 428.11382 200.6
[M+NH4]+ 423.15842 195.7
[M+K]+ 444.08776 195.4
[M-H]- 404.11732 192.4
[M+Na-2H]- 426.09927 196.4
[M]+ 405.12405 193.4
[M]- 405.12515 193.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.