Xu my 722 (C29H38N2O4)

Structural Information

Molecular Formula

SMILES

CCC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N(CC3CO3)CC4CO4)CC)N(CC5CO5)CC6CO6

InChI

InChI=1S/C29H38N2O4/c1-3-22-10-20(5-7-28(22)30(12-24-16-32-24)13-25-17-33-25)9-21-6-8-29(23(4-2)11-21)31(14-26-18-34-26)15-27-19-35-27/h5-8,10-11,24-27H,3-4,9,12-19H2,1-2H3

InChIKey

PMPLQTWAQNSOSY-UHFFFAOYSA-N

Compound name

4-[[4-[bis(oxiran-2-ylmethyl)amino]-3-ethylphenyl]methyl]-2-ethyl-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]+	479.290446	200.2
[M+Na]+	501.272388	196.9
[M-H]-	477.275894	210.2
[M+NH4]+	496.316993	189.6
[M+K]+	517.246328	203.6
[M+H-H2O]+	461.280430	195.0
[M+HCOO]-	523.281371	207.2
[M+CH3COO]-	537.297021	200.1
[M+Na-2H]-	499.257836	194.9
[M]+	478.28262142	206.9
[M]-	478.28371858	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.290446

200.2

[M+Na]+

501.272388

196.9

[M-H]-

477.275894

210.2

[M+NH4]+

496.316993

189.6

[M+K]+

517.246328

203.6

[M+H-H2O]+

461.280430

195.0

[M+HCOO]-

523.281371

207.2

[M+CH3COO]-

537.297021

200.1

[M+Na-2H]-

499.257836

194.9

[M]+

478.28262142

206.9

[M]-

478.28371858

206.9

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

Xu my 722

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe