PubChemLite - (+)-manzamine f (C36H44N4O3)

Structural Information

Molecular Formula

SMILES

C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\C1)([C@H]4[C@]3(C2)CC5N4CCCC(=O)CC5)O)C6=NC=CC7=C6NC8=C7C=CC=C8O

InChI

InChI=1S/C36H44N4O3/c41-25-9-8-19-40-24(12-13-25)21-35-23-39-18-6-4-2-1-3-5-16-36(43,34(35)40)22-28(29(35)15-20-39)32-33-27(14-17-37-32)26-10-7-11-30(42)31(26)38-33/h1,3,7,10-11,14,17,22,24,29,34,38,42-43H,2,4-6,8-9,12-13,15-16,18-21,23H2/b3-1-/t24?,29-,34+,35-,36-/m0/s1

InChIKey

KYLZDBBEWRTKTG-UNFYSDSNSA-N

Compound name

(1R,2R,12R,13S,16Z)-13-hydroxy-25-(8-hydroxy-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]+	581.34868	227.2
[M+Na]+	603.33062	228.5
[M-H]-	579.33412	225.9
[M+NH4]+	598.37522	229.0
[M+K]+	619.30456	224.9
[M+H-H2O]+	563.33866	219.5
[M+HCOO]-	625.33960	223.2
[M+CH3COO]-	639.35525	224.0
[M+Na-2H]-	601.31607	218.0
[M]+	580.34085	220.4
[M]-	580.34195	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.34868

227.2

[M+Na]+

603.33062

228.5

[M-H]-

579.33412

225.9

[M+NH4]+

598.37522

229.0

[M+K]+

619.30456

224.9

[M+H-H2O]+

563.33866

219.5

[M+HCOO]-

625.33960

223.2

[M+CH3COO]-

639.35525

224.0

[M+Na-2H]-

601.31607

218.0

[M]+

580.34085

220.4

[M]-

580.34195

220.4

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

(+)-manzamine f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe