PubChemLite - 50292-95-0 (C42H52N2O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCN1C(=C(C2=CC=CC=C21)C3(C4=CC=CC=C4C(=O)O3)C5=C(N(C6=CC=CC=C65)CCCCCCCC)C)C

InChI

InChI=1S/C42H52N2O2/c1-5-7-9-11-13-21-29-43-31(3)39(34-24-16-19-27-37(34)43)42(36-26-18-15-23-33(36)41(45)46-42)40-32(4)44(30-22-14-12-10-8-6-2)38-28-20-17-25-35(38)40/h15-20,23-28H,5-14,21-22,29-30H2,1-4H3

InChIKey

XOEUNIAGBKGZLU-UHFFFAOYSA-N

Compound name

3,3-bis(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one

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]+	617.41018	265.7
[M+Na]+	639.39212	272.9
[M-H]-	615.39562	276.2
[M+NH4]+	634.43672	274.3
[M+K]+	655.36606	263.5
[M+H-H2O]+	599.40016	254.7
[M+HCOO]-	661.40110	280.7
[M+CH3COO]-	675.41675	271.2
[M+Na-2H]-	637.37757	255.9
[M]+	616.40235	277.3
[M]-	616.40345	277.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.41018

265.7

[M+Na]+

639.39212

272.9

[M-H]-

615.39562

276.2

[M+NH4]+

634.43672

274.3

[M+K]+

655.36606

263.5

[M+H-H2O]+

599.40016

254.7

[M+HCOO]-

661.40110

280.7

[M+CH3COO]-

675.41675

271.2

[M+Na-2H]-

637.37757

255.9

[M]+

616.40235

277.3

[M]-

616.40345

277.3

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

50292-95-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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