PubChemLite - Ditert-butyl tetrakis(hydroxymethyl)-diphenyl-[?]dicarboxylate (C36H46N2O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H46N2O8/c1-31(2,3)45-29(43)37-25-33(17-39)23(21-13-9-7-10-14-21)34(18-40)26(37)36(20-42)24(22-15-11-8-12-16-22)35(25,19-41)27(33)38(28(34)36)30(44)46-32(4,5)6/h7-16,23-28,39-42H,17-20H2,1-6H3

InChIKey

MRIZQGBXOZLBOS-UHFFFAOYSA-N

Compound name

ditert-butyl 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]+	635.33272	308.6
[M+Na]+	657.31466	303.4
[M-H]-	633.31816	302.4
[M+NH4]+	652.35926	305.5
[M+K]+	673.28860	308.3
[M+H-H2O]+	617.32270	289.1
[M+HCOO]-	679.32364	293.7
[M+CH3COO]-	693.33929	267.9
[M+Na-2H]-	655.30011	307.1
[M]+	634.32489	329.1
[M]-	634.32599	329.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.33272

308.6

[M+Na]+

657.31466

303.4

[M-H]-

633.31816

302.4

[M+NH4]+

652.35926

305.5

[M+K]+

673.28860

308.3

[M+H-H2O]+

617.32270

289.1

[M+HCOO]-

679.32364

293.7

[M+CH3COO]-

693.33929

267.9

[M+Na-2H]-

655.30011

307.1

[M]+

634.32489

329.1

[M]-

634.32599

329.1

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

Ditert-butyl tetrakis(hydroxymethyl)-diphenyl-[?]dicarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe