PubChemLite - Astin i (C25H34ClN5O7)

Structural Information

Molecular Formula

SMILES

CCC1C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)N2CC(C(C2C(=O)N1)O)Cl)CC)C3=CC=CC=C3)CO

InChI

InChI=1S/C25H34ClN5O7/c1-3-15-22(35)30-18(12-32)23(36)29-17(13-8-6-5-7-9-13)10-19(33)27-16(4-2)25(38)31-11-14(26)21(34)20(31)24(37)28-15/h5-9,14-18,20-21,32,34H,3-4,10-12H2,1-2H3,(H,27,33)(H,28,37)(H,29,36)(H,30,35)

InChIKey

COQCSFSVIYKVMO-UHFFFAOYSA-N

Compound name

18-chloro-3,13-diethyl-17-hydroxy-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone

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]+	552.22194	232.9
[M+Na]+	574.20388	237.1
[M-H]-	550.20738	226.3
[M+NH4]+	569.24848	228.1
[M+K]+	590.17782	229.4
[M+H-H2O]+	534.21192	228.4
[M+HCOO]-	596.21286	225.6
[M+CH3COO]-	610.22851	234.2
[M+Na-2H]-	572.18933	220.4
[M]+	551.21411	221.9
[M]-	551.21521	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.22194

232.9

[M+Na]+

574.20388

237.1

[M-H]-

550.20738

226.3

[M+NH4]+

569.24848

228.1

[M+K]+

590.17782

229.4

[M+H-H2O]+

534.21192

228.4

[M+HCOO]-

596.21286

225.6

[M+CH3COO]-

610.22851

234.2

[M+Na-2H]-

572.18933

220.4

[M]+

551.21411

221.9

[M]-

551.21521

221.9

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

Astin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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