PubChemLite - Schembl6843828 (C27H29ClN4O5S)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC2=C(S1)N(C=C(C2=O)C(=O)NCC3=CC=C(C=C3)Cl)CC(CO)O)C[C@H](C4=CC=CC=N4)O

InChI

InChI=1S/C27H29ClN4O5S/c1-31(15-24(35)23-4-2-3-9-29-23)13-20-10-21-25(36)22(14-32(27(21)38-20)12-19(34)16-33)26(37)30-11-17-5-7-18(28)8-6-17/h2-10,14,19,24,33-35H,11-13,15-16H2,1H3,(H,30,37)/t19?,24-/m1/s1

InChIKey

BHWFVJRDJMIJBA-JKSFWZLDSA-N

Compound name

N-[(4-chlorophenyl)methyl]-7-(2,3-dihydroxypropyl)-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]-methylamino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide

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]+	557.16198	225.1
[M+Na]+	579.14392	229.6
[M-H]-	555.14742	231.1
[M+NH4]+	574.18852	228.8
[M+K]+	595.11786	223.8
[M+H-H2O]+	539.15196	216.4
[M+HCOO]-	601.15290	232.6
[M+CH3COO]-	615.16855	249.4
[M+Na-2H]-	577.12937	222.9
[M]+	556.15415	233.2
[M]-	556.15525	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.16198

225.1

[M+Na]+

579.14392

229.6

[M-H]-

555.14742

231.1

[M+NH4]+

574.18852

228.8

[M+K]+

595.11786

223.8

[M+H-H2O]+

539.15196

216.4

[M+HCOO]-

601.15290

232.6

[M+CH3COO]-

615.16855

249.4

[M+Na-2H]-

577.12937

222.9

[M]+

556.15415

233.2

[M]-

556.15525

233.2

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

Schembl6843828

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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