PubChemLite - Bms-587101 (C26H20Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2C3=CC=C(C=C3)C#N)CC4=CC(=CS4)C(=O)O)C5=CC(=CC(=C5)Cl)Cl

InChI

InChI=1S/C26H20Cl2N4O4S/c1-30-25(36)32(20-8-18(27)7-19(28)9-20)24(35)26(30)14-31(11-21-6-17(13-37-21)23(33)34)12-22(26)16-4-2-15(10-29)3-5-16/h2-9,13,22H,11-12,14H2,1H3,(H,33,34)/t22-,26+/m0/s1

InChIKey

NXNKJLOEGWSJGI-BKMJKUGQSA-N

Compound name

5-[[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]thiophene-3-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]+	555.06548	234.4
[M+Na]+	577.04742	247.6
[M-H]-	553.05092	243.1
[M+NH4]+	572.09202	243.1
[M+K]+	593.02136	236.9
[M+H-H2O]+	537.05546	220.9
[M+HCOO]-	599.05640	234.2
[M+CH3COO]-	613.07205	240.1
[M+Na-2H]-	575.03287	223.1
[M]+	554.05765	234.5
[M]-	554.05875	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.06548

234.4

[M+Na]+

577.04742

247.6

[M-H]-

553.05092

243.1

[M+NH4]+

572.09202

243.1

[M+K]+

593.02136

236.9

[M+H-H2O]+

537.05546

220.9

[M+HCOO]-

599.05640

234.2

[M+CH3COO]-

613.07205

240.1

[M+Na-2H]-

575.03287

223.1

[M]+

554.05765

234.5

[M]-

554.05875

234.5

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

Bms-587101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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