PubChemLite - Bx 667 (C29H38N4O9)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(C)(C)OC1=CC(=NC2=C1C=CC(=C2)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N3CCN(CC3)C(=O)OCC

InChI

InChI=1S/C29H38N4O9/c1-6-40-27(38)29(4,5)42-23-17-22(30-21-16-18(3)8-9-19(21)23)25(36)31-20(10-11-24(34)35)26(37)32-12-14-33(15-13-32)28(39)41-7-2/h8-9,16-17,20H,6-7,10-15H2,1-5H3,(H,31,36)(H,34,35)/t20-/m0/s1

InChIKey

PHDMSNZRDFPYNQ-FQEVSTJZSA-N

Compound name

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic 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]+	587.27113	232.9
[M+Na]+	609.25307	231.4
[M-H]-	585.25657	233.1
[M+NH4]+	604.29767	230.7
[M+K]+	625.22701	232.0
[M+H-H2O]+	569.26111	222.6
[M+HCOO]-	631.26205	238.1
[M+CH3COO]-	645.27770	259.1
[M+Na-2H]-	607.23852	228.9
[M]+	586.26330	237.0
[M]-	586.26440	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.27113

232.9

[M+Na]+

609.25307

231.4

[M-H]-

585.25657

233.1

[M+NH4]+

604.29767

230.7

[M+K]+

625.22701

232.0

[M+H-H2O]+

569.26111

222.6

[M+HCOO]-

631.26205

238.1

[M+CH3COO]-

645.27770

259.1

[M+Na-2H]-

607.23852

228.9

[M]+

586.26330

237.0

[M]-

586.26440

237.0

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

Bx 667

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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