PubChemLite - Elubiol (C27H30Cl2N4O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C27H30Cl2N4O5/c1-2-35-26(34)33-13-11-32(12-14-33)21-4-6-22(7-5-21)36-16-23-17-37-27(38-23,18-31-10-9-30-19-31)24-8-3-20(28)15-25(24)29/h3-10,15,19,23H,2,11-14,16-18H2,1H3/t23-,27-/m0/s1

InChIKey

VEVFSWCSRVJBSM-HOFKKMOUSA-N

Compound name

ethyl 4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate

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]+	561.16658	228.5
[M+Na]+	583.14852	233.3
[M-H]-	559.15202	238.7
[M+NH4]+	578.19312	230.3
[M+K]+	599.12246	229.8
[M+H-H2O]+	543.15656	215.3
[M+HCOO]-	605.15750	229.5
[M+CH3COO]-	619.17315	233.7
[M+Na-2H]-	581.13397	221.4
[M]+	560.15875	232.7
[M]-	560.15985	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.16658

228.5

[M+Na]+

583.14852

233.3

[M-H]-

559.15202

238.7

[M+NH4]+

578.19312

230.3

[M+K]+

599.12246

229.8

[M+H-H2O]+

543.15656

215.3

[M+HCOO]-

605.15750

229.5

[M+CH3COO]-

619.17315

233.7

[M+Na-2H]-

581.13397

221.4

[M]+

560.15875

232.7

[M]-

560.15985

232.7

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

Elubiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe