CID 9867157

2-nap

Structural Information

Molecular Formula
C22H22N2O5S
SMILES
C1=CC=C(C=C1)CCNC(=O)[C@H](CC(=O)O)NS(=O)(=O)C2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C22H22N2O5S/c25-21(26)15-20(22(27)23-13-12-16-6-2-1-3-7-16)24-30(28,29)19-11-10-17-8-4-5-9-18(17)14-19/h1-11,14,20,24H,12-13,15H2,(H,23,27)(H,25,26)/t20-/m0/s1
InChIKey
VMYREBYTVVSDDK-FQEVSTJZSA-N
Compound name
(3S)-3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

65
Patents

426.12494 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.13222 196.5
[M+Na]+ 449.11416 199.0
[M-H]- 425.11766 201.2
[M+NH4]+ 444.15876 205.1
[M+K]+ 465.08810 194.5
[M+H-H2O]+ 409.12220 187.8
[M+HCOO]- 471.12314 210.2
[M+CH3COO]- 485.13879 226.1
[M+Na-2H]- 447.09961 200.2
[M]+ 426.12439 198.3
[M]- 426.12549 198.3
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

patents stripe