PubChemLite - Bisnordihydrotoxiferine (C38H40N4)

Structural Information

Molecular Formula

SMILES

C/C=C/1\C2/C/3=C/N4C5=CC=CC=C5C67C4/C(=C\N8C3C9(C3=CC=CC=C83)C(C2)N(C1)CC9)/C1/C(=C\C)/CN(C6C1)CC7

InChI

InChI=1S/C38H40N4/c1-3-23-19-39-15-13-37-29-9-5-8-12-32(29)42-22-28-26-18-34-38(14-16-40(34)20-24(26)4-2)30-10-6-7-11-31(30)41(36(28)38)21-27(35(37)42)25(23)17-33(37)39/h3-12,21-22,25-26,33-36H,13-20H2,1-2H3/b23-3-,24-4-,27-21-,28-22-

InChIKey

XISKMNBBUQQBBE-ANUZYNSFSA-N

Compound name

(9Z,25Z,28E,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene

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]+	553.33258	240.4
[M+Na]+	575.31452	241.4
[M-H]-	551.31802	240.1
[M+NH4]+	570.35912	246.8
[M+K]+	591.28846	235.6
[M+H-H2O]+	535.32256	229.8
[M+HCOO]-	597.32350	235.3
[M+CH3COO]-	611.33915	236.6
[M+Na-2H]-	573.29997	226.4
[M]+	552.32475	236.2
[M]-	552.32585	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.33258

240.4

[M+Na]+

575.31452

241.4

[M-H]-

551.31802

240.1

[M+NH4]+

570.35912

246.8

[M+K]+

591.28846

235.6

[M+H-H2O]+

535.32256

229.8

[M+HCOO]-

597.32350

235.3

[M+CH3COO]-

611.33915

236.6

[M+Na-2H]-

573.29997

226.4

[M]+

552.32475

236.2

[M]-

552.32585

236.2

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

Bisnordihydrotoxiferine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe