PubChemLite - 2-phenyl-1-[tetrakis(hydroxymethyl)-bis(4-methoxyphenyl)-(2-phenylacetyl)[?]yl]ethanone (C44H46N2O8)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2C3(C4C5(C3N(C6C2(C(C6(C5C7=CC=C(C=C7)OC)CO)N4C(=O)CC8=CC=CC=C8)CO)C(=O)CC9=CC=CC=C9)CO)CO

InChI

InChI=1S/C44H46N2O8/c1-53-31-17-13-29(14-18-31)35-41(23-47)37-43(25-49)36(30-15-19-32(54-2)20-16-30)44(26-50)38(45(37)33(51)21-27-9-5-3-6-10-27)42(35,24-48)40(44)46(39(41)43)34(52)22-28-11-7-4-8-12-28/h3-20,35-40,47-50H,21-26H2,1-2H3

InChIKey

BWGFJSDAEQLDOL-UHFFFAOYSA-N

Compound name

2-phenyl-1-[1,5,7,11-tetrakis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-9-(2-phenylacetyl)-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]+	731.33272	305.0
[M+Na]+	753.31466	299.5
[M-H]-	729.31816	303.4
[M+NH4]+	748.35926	297.5
[M+K]+	769.28860	303.4
[M+H-H2O]+	713.32270	277.9
[M+HCOO]-	775.32364	292.8
[M+CH3COO]-	789.33929	298.3
[M+Na-2H]-	751.30011	300.4
[M]+	730.32489	323.2
[M]-	730.32599	323.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

731.33272

305.0

[M+Na]+

753.31466

299.5

[M-H]-

729.31816

303.4

[M+NH4]+

748.35926

297.5

[M+K]+

769.28860

303.4

[M+H-H2O]+

713.32270

277.9

[M+HCOO]-

775.32364

292.8

[M+CH3COO]-

789.33929

298.3

[M+Na-2H]-

751.30011

300.4

[M]+

730.32489

323.2

[M]-

730.32599

323.2

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

2-phenyl-1-[tetrakis(hydroxymethyl)-bis(4-methoxyphenyl)-(2-phenylacetyl)[?]yl]ethanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe