PubChemLite - Dimethyl tetrakis(hydroxymethyl)-bis(4-methoxyphenyl)[?]dicarboxylate (C32H38N2O10)

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)OC)CO)C(=O)OC)CO)CO

InChI

InChI=1S/C32H38N2O10/c1-41-19-9-5-17(6-10-19)21-29(13-35)23-31(15-37)22(18-7-11-20(42-2)12-8-18)32(16-38)24(33(23)27(39)43-3)30(21,14-36)26(32)34(25(29)31)28(40)44-4/h5-12,21-26,35-38H,13-16H2,1-4H3

InChIKey

WHJWYTSJPPYHLU-UHFFFAOYSA-N

Compound name

dimethyl 1,5,7,11-tetrakis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-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]+	611.25988	287.7
[M+Na]+	633.24182	283.8
[M-H]-	609.24532	282.4
[M+NH4]+	628.28642	285.3
[M+K]+	649.21576	289.6
[M+H-H2O]+	593.24986	267.2
[M+HCOO]-	655.25080	276.6
[M+CH3COO]-	669.26645	265.3
[M+Na-2H]-	631.22727	285.4
[M]+	610.25205	311.1
[M]-	610.25315	311.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.25988

287.7

[M+Na]+

633.24182

283.8

[M-H]-

609.24532

282.4

[M+NH4]+

628.28642

285.3

[M+K]+

649.21576

289.6

[M+H-H2O]+

593.24986

267.2

[M+HCOO]-

655.25080

276.6

[M+CH3COO]-

669.26645

265.3

[M+Na-2H]-

631.22727

285.4

[M]+

610.25205

311.1

[M]-

610.25315

311.1

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

Dimethyl tetrakis(hydroxymethyl)-bis(4-methoxyphenyl)[?]dicarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe