PubChemLite - 1-[acetyl-tetrakis(hydroxymethyl)-bis(4-methoxyphenyl)[?]yl]ethanone (C32H38N2O8)

Structural Information

Molecular Formula

SMILES

CC(=O)N1C2C3(C(C4(C1C5(C4N(C3C2(C5C6=CC=C(C=C6)OC)CO)C(=O)C)CO)CO)C7=CC=C(C=C7)OC)CO

InChI

InChI=1S/C32H38N2O8/c1-17(39)33-25-29(13-35)23(19-5-9-21(41-3)10-6-19)30(14-36)26(33)32(16-38)24(20-7-11-22(42-4)12-8-20)31(25,15-37)27(29)34(18(2)40)28(30)32/h5-12,23-28,35-38H,13-16H2,1-4H3

InChIKey

PRWCPVXRQQFODX-UHFFFAOYSA-N

Compound name

1-[9-acetyl-1,5,7,11-tetrakis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-3-yl]ethanone

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]+	579.27008	285.9
[M+Na]+	601.25202	283.3
[M-H]-	577.25552	280.9
[M+NH4]+	596.29662	285.0
[M+K]+	617.22596	286.9
[M+H-H2O]+	561.26006	265.5
[M+HCOO]-	623.26100	274.9
[M+CH3COO]-	637.27665	262.5
[M+Na-2H]-	599.23747	282.5
[M]+	578.26225	307.2
[M]-	578.26335	307.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.27008

285.9

[M+Na]+

601.25202

283.3

[M-H]-

577.25552

280.9

[M+NH4]+

596.29662

285.0

[M+K]+

617.22596

286.9

[M+H-H2O]+

561.26006

265.5

[M+HCOO]-

623.26100

274.9

[M+CH3COO]-

637.27665

262.5

[M+Na-2H]-

599.23747

282.5

[M]+

578.26225

307.2

[M]-

578.26335

307.2

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

1-[acetyl-tetrakis(hydroxymethyl)-bis(4-methoxyphenyl)[?]yl]ethanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe