PubChemLite - 174657-64-8 (C31H33N3O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=CN3C4=CC=CC=C4N(C3=C2C5=CC(=C(C=C5)OC)OC)CCN6CCOCC6

InChI

InChI=1S/C31H33N3O4/c1-35-24-11-8-22(9-12-24)25-21-34-27-7-5-4-6-26(27)33(15-14-32-16-18-38-19-17-32)31(34)30(25)23-10-13-28(36-2)29(20-23)37-3/h4-13,20-21H,14-19H2,1-3H3

InChIKey

XIQFFXDCIHEFJK-UHFFFAOYSA-N

Compound name

4-[2-[3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine

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]+	512.25438	226.7
[M+Na]+	534.23632	234.5
[M-H]-	510.23982	238.6
[M+NH4]+	529.28092	232.5
[M+K]+	550.21026	228.9
[M+H-H2O]+	494.24436	214.2
[M+HCOO]-	556.24530	242.1
[M+CH3COO]-	570.26095	234.3
[M+Na-2H]-	532.22177	223.3
[M]+	511.24655	233.3
[M]-	511.24765	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.25438

226.7

[M+Na]+

534.23632

234.5

[M-H]-

510.23982

238.6

[M+NH4]+

529.28092

232.5

[M+K]+

550.21026

228.9

[M+H-H2O]+

494.24436

214.2

[M+HCOO]-

556.24530

242.1

[M+CH3COO]-

570.26095

234.3

[M+Na-2H]-

532.22177

223.3

[M]+

511.24655

233.3

[M]-

511.24765

233.3

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

174657-64-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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