CID 111287

Einecs 230-726-5

Structural Information

Molecular Formula
C18H20N4O4S
SMILES
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N[C@@H](CC3=CN=CN3)C(=O)O
InChI
InChI=1S/C18H20N4O4S/c1-22(2)16-7-3-6-14-13(16)5-4-8-17(14)27(25,26)21-15(18(23)24)9-12-10-19-11-20-12/h3-8,10-11,15,21H,9H2,1-2H3,(H,19,20)(H,23,24)/t15-/m0/s1
InChIKey
DIJBMZDENKBEIQ-HNNXBMFYSA-N
Compound name
(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

388.1205 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.127776 187.5
[M+Na]+ 411.109718 193.7
[M-H]- 387.113224 191.9
[M+NH4]+ 406.154323 197.8
[M+K]+ 427.083658 189.6
[M+H-H2O]+ 371.117760 179.6
[M+HCOO]- 433.118701 202.1
[M+CH3COO]- 447.134351 219.5
[M+Na-2H]- 409.095166 190.8
[M]+ 388.11995142 191.2
[M]- 388.12104858 191.2
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