PubChemLite - Diphenyl tetrakis(hydroxymethyl)-diphenyl-[?]dicarboxylate (C40H38N2O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2C3(C4C5(C3N(C6C2(C(C6(C5C7=CC=CC=C7)CO)N4C(=O)OC8=CC=CC=C8)CO)C(=O)OC9=CC=CC=C9)CO)CO

InChI

InChI=1S/C40H38N2O8/c43-21-37-29(25-13-5-1-6-14-25)38(22-44)32-40(24-46)30(26-15-7-2-8-16-26)39(23-45,31(37)41(32)35(47)49-27-17-9-3-10-18-27)33(37)42(34(38)40)36(48)50-28-19-11-4-12-20-28/h1-20,29-34,43-46H,21-24H2

InChIKey

BESOQYSWOYDHRI-UHFFFAOYSA-N

Compound name

diphenyl 1,5,7,11-tetrakis(hydroxymethyl)-6,12-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-3,9-dicarboxylate

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]+	675.27008	286.1
[M+Na]+	697.25202	281.7
[M-H]-	673.25552	285.3
[M+NH4]+	692.29662	280.7
[M+K]+	713.22596	285.5
[M+H-H2O]+	657.26006	259.4
[M+HCOO]-	719.26100	275.9
[M+CH3COO]-	733.27665	281.0
[M+Na-2H]-	695.23747	284.7
[M]+	674.26225	303.4
[M]-	674.26335	303.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

675.27008

286.1

[M+Na]+

697.25202

281.7

[M-H]-

673.25552

285.3

[M+NH4]+

692.29662

280.7

[M+K]+

713.22596

285.5

[M+H-H2O]+

657.26006

259.4

[M+HCOO]-

719.26100

275.9

[M+CH3COO]-

733.27665

281.0

[M+Na-2H]-

695.23747

284.7

[M]+

674.26225

303.4

[M]-

674.26335

303.4

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

Diphenyl tetrakis(hydroxymethyl)-diphenyl-[?]dicarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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