CID 164513281

(1s,2s)-1-{[4-(cyclopropylcarbamamido)-1,3-benzothiazole-7-carbonyl]amino}-4-hydroxy-2,3-dihydro-1h-indene-2-carboxylic acid

Structural Information

Molecular Formula
C22H20N4O5S
SMILES
C1CC1NC(=O)NC2=C3C(=C(C=C2)C(=O)N[C@H]4[C@H](CC5=C4C=CC=C5O)C(=O)O)SC=N3
InChI
InChI=1S/C22H20N4O5S/c27-16-3-1-2-11-13(16)8-14(21(29)30)17(11)26-20(28)12-6-7-15(18-19(12)32-9-23-18)25-22(31)24-10-4-5-10/h1-3,6-7,9-10,14,17,27H,4-5,8H2,(H,26,28)(H,29,30)(H2,24,25,31)/t14-,17+/m0/s1
InChIKey
HUIMCJCWKPGPKG-WMLDXEAASA-N
Compound name
(1S,2S)-1-[[4-(cyclopropylcarbamoylamino)-1,3-benzothiazole-7-carbonyl]amino]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.11545 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.12273 201.0
[M+Na]+ 475.10467 210.2
[M+NH4]+ 470.14927 206.9
[M+K]+ 491.07861 209.3
[M-H]- 451.10817 211.4
[M+Na-2H]- 473.09012 206.8
[M]+ 452.11490 206.3
[M]- 452.11600 206.3
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

No patent data available for this compound.