PubChemLite - (7r)-7-(6,7-dihydro-5h-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid (C15H13N3O4S2)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C1)SC3=NC(=CN23)[C@H]4C(=CN=C(CS4)C(=O)O)C(=O)O

InChI

InChI=1S/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-5,12H,1-3,6H2,(H,19,20)(H,21,22)/t12-/m1/s1

InChIKey

CHNMLWCTGYMVFH-GFCCVEGCSA-N

Compound name

(7R)-7-(7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-10-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic 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]+	364.04204	185.0
[M+Na]+	386.02398	193.4
[M-H]-	362.02748	190.5
[M+NH4]+	381.06858	199.7
[M+K]+	401.99792	193.2
[M+H-H2O]+	346.03202	180.6
[M+HCOO]-	408.03296	192.2
[M+CH3COO]-	422.04861	194.2
[M+Na-2H]-	384.00943	179.8
[M]+	363.03421	187.0
[M]-	363.03531	187.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.04204

185.0

[M+Na]+

386.02398

193.4

[M-H]-

362.02748

190.5

[M+NH4]+

381.06858

199.7

[M+K]+

401.99792

193.2

[M+H-H2O]+

346.03202

180.6

[M+HCOO]-

408.03296

192.2

[M+CH3COO]-

422.04861

194.2

[M+Na-2H]-

384.00943

179.8

[M]+

363.03421

187.0

[M]-

363.03531

187.0

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

(7r)-7-(6,7-dihydro-5h-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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