Dimethyl tetrakis(hydroxymethyl)-diphenyl-[?]dicarboxylate (C30H34N2O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H34N2O8/c1-39-25(37)31-21-27(13-33)19(17-9-5-3-6-10-17)28(14-34)22(31)30(16-36)20(18-11-7-4-8-12-18)29(21,15-35)23(27)32(24(28)30)26(38)40-2/h3-12,19-24,33-36H,13-16H2,1-2H3

InChIKey

RKSZUVBYDLADBG-UHFFFAOYSA-N

Compound name

dimethyl 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]+	551.238776	274.9
[M+Na]+	573.220718	272.2
[M-H]-	549.224224	270.0
[M+NH4]+	568.265323	274.8
[M+K]+	589.194658	275.8
[M+H-H2O]+	533.228760	254.2
[M+HCOO]-	595.229701	265.0
[M+CH3COO]-	609.245351	271.5
[M+Na-2H]-	571.206166	273.6
[M]+	550.23095142	295.3
[M]-	550.23204858	295.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.238776

274.9

[M+Na]+

573.220718

272.2

[M-H]-

549.224224

270.0

[M+NH4]+

568.265323

274.8

[M+K]+

589.194658

275.8

[M+H-H2O]+

533.228760

254.2

[M+HCOO]-

595.229701

265.0

[M+CH3COO]-

609.245351

271.5

[M+Na-2H]-

571.206166

273.6

[M]+

550.23095142

295.3

[M]-

550.23204858

295.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe