PubChemLite - (+)-8-hydroxymanzamine j (C36H46N4O2)

Structural Information

Molecular Formula

SMILES

C1CCN[C@@H]2[C@@]3(CC/C=C\C1)CN4CCCC/C=C\CC[C@@]2(C=C([C@@H]3CC4)C5=NC=CC6=C5NC7=C6C=CC=C7O)O

InChI

InChI=1S/C36H46N4O2/c41-30-15-13-14-26-27-16-21-37-32(33(27)39-31(26)30)28-24-36(42)19-10-6-2-4-8-12-22-40-23-17-29(28)35(25-40)18-9-5-1-3-7-11-20-38-34(35)36/h1-2,5-6,13-16,21,24,29,34,38-39,41-42H,3-4,7-12,17-20,22-23,25H2/b5-1-,6-2-/t29-,34+,35-,36-/m0/s1

InChIKey

BLGVMYSFSXUVEE-QSJPHVJZSA-N

Compound name

(1R,2R,5Z,12R,13S,16Z)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol

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]+	567.36934	228.7
[M+Na]+	589.35128	227.7
[M-H]-	565.35478	221.3
[M+NH4]+	584.39588	228.3
[M+K]+	605.32522	220.3
[M+H-H2O]+	549.35932	218.7
[M+HCOO]-	611.36026	221.4
[M+CH3COO]-	625.37591	226.2
[M+Na-2H]-	587.33673	224.5
[M]+	566.36151	210.6
[M]-	566.36261	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.36934

228.7

[M+Na]+

589.35128

227.7

[M-H]-

565.35478

221.3

[M+NH4]+

584.39588

228.3

[M+K]+

605.32522

220.3

[M+H-H2O]+

549.35932

218.7

[M+HCOO]-

611.36026

221.4

[M+CH3COO]-

625.37591

226.2

[M+Na-2H]-

587.33673

224.5

[M]+

566.36151

210.6

[M]-

566.36261

210.6

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

(+)-8-hydroxymanzamine j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe