PubChemLite - (1s,2s)-1-{[4-(cyclopropylcarbamamido)-1,3-benzothiazole-7-carbonyl]amino}-4-hydroxy-2,3-dihydro-1h-indene-2-carboxylic acid (C22H20N4O5S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	453.12273	186.6
[M+Na]+	475.10467	193.5
[M-H]-	451.10817	195.2
[M+NH4]+	470.14927	193.4
[M+K]+	491.07861	187.2
[M+H-H2O]+	435.11271	182.4
[M+HCOO]-	497.11365	202.0
[M+CH3COO]-	511.12930	195.1
[M+Na-2H]-	473.09012	187.7
[M]+	452.11490	192.1
[M]-	452.11600	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.12273

186.6

[M+Na]+

475.10467

193.5

[M-H]-

451.10817

195.2

[M+NH4]+

470.14927

193.4

[M+K]+

491.07861

187.2

[M+H-H2O]+

435.11271

182.4

[M+HCOO]-

497.11365

202.0

[M+CH3COO]-

511.12930

195.1

[M+Na-2H]-

473.09012

187.7

[M]+

452.11490

192.1

[M]-

452.11600

192.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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