PubChemLite - Dtxsid30888813 (C36H44N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)N(CC3CO3)CC4CO4)C5=CC=C(C=C5)N(CC6CO6)CC7CO7

InChI

InChI=1S/C36H44N2O4/c1-35(2,27-9-13-29(14-10-27)37(17-31-21-39-31)18-32-22-40-32)25-5-7-26(8-6-25)36(3,4)28-11-15-30(16-12-28)38(19-33-23-41-33)20-34-24-42-34/h5-16,31-34H,17-24H2,1-4H3

InChIKey

RFMXGGLQTNRDPK-UHFFFAOYSA-N

Compound name

4-[2-[4-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]propan-2-yl]phenyl]propan-2-yl]-N,N-bis(oxiran-2-ylmethyl)aniline

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]+	569.33738	200.4
[M+Na]+	591.31932	195.7
[M-H]-	567.32282	210.8
[M+NH4]+	586.36392	188.0
[M+K]+	607.29326	204.3
[M+H-H2O]+	551.32736	196.2
[M+HCOO]-	613.32830	206.1
[M+CH3COO]-	627.34395	199.8
[M+Na-2H]-	589.30477	196.7
[M]+	568.32955	206.1
[M]-	568.33065	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.33738

200.4

[M+Na]+

591.31932

195.7

[M-H]-

567.32282

210.8

[M+NH4]+

586.36392

188.0

[M+K]+

607.29326

204.3

[M+H-H2O]+

551.32736

196.2

[M+HCOO]-

613.32830

206.1

[M+CH3COO]-

627.34395

199.8

[M+Na-2H]-

589.30477

196.7

[M]+

568.32955

206.1

[M]-

568.33065

206.1

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

Dtxsid30888813

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe