PubChemLite - Hydroxy(9h-pyrido[3,4-b]indol-1-yl)[?]one (C36H44N4O2)

Structural Information

Molecular Formula

SMILES

C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\C1)(C4[C@]3(C2)CC5N4CCCC(=O)CC5)O)C6=NC=CC7=C6NC8=CC=CC=C78

InChI

InChI=1S/C36H44N4O2/c41-26-10-9-20-40-25(13-14-26)22-35-24-39-19-8-4-2-1-3-7-17-36(42,34(35)40)23-29(30(35)16-21-39)32-33-28(15-18-37-32)27-11-5-6-12-31(27)38-33/h1,3,5-6,11-12,15,18,23,25,30,34,38,42H,2,4,7-10,13-14,16-17,19-22,24H2/b3-1-/t25?,30-,34?,35-,36-/m0/s1

InChIKey

LTHULOBARTYAMF-JUOMLHCBSA-N

Compound name

(1R,2R,13S,16Z)-13-hydroxy-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-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]+	565.35372	225.0
[M+Na]+	587.33566	226.2
[M-H]-	563.33916	224.0
[M+NH4]+	582.38026	227.3
[M+K]+	603.30960	222.5
[M+H-H2O]+	547.34370	216.8
[M+HCOO]-	609.34464	221.6
[M+CH3COO]-	623.36029	222.0
[M+Na-2H]-	585.32111	215.9
[M]+	564.34589	218.0
[M]-	564.34699	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.35372

225.0

[M+Na]+

587.33566

226.2

[M-H]-

563.33916

224.0

[M+NH4]+

582.38026

227.3

[M+K]+

603.30960

222.5

[M+H-H2O]+

547.34370

216.8

[M+HCOO]-

609.34464

221.6

[M+CH3COO]-

623.36029

222.0

[M+Na-2H]-

585.32111

215.9

[M]+

564.34589

218.0

[M]-

564.34699

218.0

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

Hydroxy(9h-pyrido[3,4-b]indol-1-yl)[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe