125503-58-4 (C34H52N2O4)

Structural Information

Molecular Formula

SMILES

CC(CCC1CC2CCCCC2N1C)OC(=O)C3=CC=CC=C3C(=O)OC(C)CCC4CC5CCCCC5N4C

InChI

InChI=1S/C34H52N2O4/c1-23(17-19-27-21-25-11-5-9-15-31(25)35(27)3)39-33(37)29-13-7-8-14-30(29)34(38)40-24(2)18-20-28-22-26-12-6-10-16-32(26)36(28)4/h7-8,13-14,23-28,31-32H,5-6,9-12,15-22H2,1-4H3

InChIKey

AIBOMSHSZXCVSD-UHFFFAOYSA-N

Compound name

bis[4-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)butan-2-yl] benzene-1,2-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]+	553.399976	242.9
[M+Na]+	575.381918	238.8
[M-H]-	551.385424	247.7
[M+NH4]+	570.426523	248.9
[M+K]+	591.355858	234.3
[M+H-H2O]+	535.389960	232.9
[M+HCOO]-	597.390901	245.1
[M+CH3COO]-	611.406551	254.6
[M+Na-2H]-	573.367366	227.5
[M]+	552.39215142	238.0
[M]-	552.39324858	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.399976

242.9

[M+Na]+

575.381918

238.8

[M-H]-

551.385424

247.7

[M+NH4]+

570.426523

248.9

[M+K]+

591.355858

234.3

[M+H-H2O]+

535.389960

232.9

[M+HCOO]-

597.390901

245.1

[M+CH3COO]-

611.406551

254.6

[M+Na-2H]-

573.367366

227.5

[M]+

552.39215142

238.0

[M]-

552.39324858

238.0

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

125503-58-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe