PubChemLite - 1-[acetyl-tetrakis(hydroxymethyl)-diphenyl-[?]yl]ethanone (C30H34N2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H34N2O6/c1-17(37)31-23-27(13-33)21(19-9-5-3-6-10-19)28(14-34)24(31)30(16-36)22(20-11-7-4-8-12-20)29(23,15-35)25(27)32(18(2)38)26(28)30/h3-12,21-26,33-36H,13-16H2,1-2H3

InChIKey

VSGWDBPRIFXHND-UHFFFAOYSA-N

Compound name

1-[9-acetyl-1,5,7,11-tetrakis(hydroxymethyl)-6,12-diphenyl-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]+	519.24898	272.5
[M+Na]+	541.23092	270.9
[M-H]-	517.23442	267.9
[M+NH4]+	536.27552	273.8
[M+K]+	557.20486	272.4
[M+H-H2O]+	501.23896	251.9
[M+HCOO]-	563.23990	262.6
[M+CH3COO]-	577.25555	269.5
[M+Na-2H]-	539.21637	270.2
[M]+	518.24115	290.7
[M]-	518.24225	290.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.24898

272.5

[M+Na]+

541.23092

270.9

[M-H]-

517.23442

267.9

[M+NH4]+

536.27552

273.8

[M+K]+

557.20486

272.4

[M+H-H2O]+

501.23896

251.9

[M+HCOO]-

563.23990

262.6

[M+CH3COO]-

577.25555

269.5

[M+Na-2H]-

539.21637

270.2

[M]+

518.24115

290.7

[M]-

518.24225

290.7

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)-diphenyl-[?]yl]ethanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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