PubChemLite - Ent-8-hydroxymanzamine a (C36H44N4O2)

Structural Information

Molecular Formula

SMILES

C1CC/C=C/C[C@]2(C=C([C@@H]3CCN(CC1)C[C@]34C2N5CCCC/C=C\[C@H]5C4)C6=NC=CC7=C6NC8=C7C=CC=C8O)O

InChI

InChI=1S/C36H44N4O2/c41-30-14-11-13-26-27-15-18-37-32(33(27)38-31(26)30)28-23-36(42)17-8-4-1-2-5-9-19-39-21-16-29(28)35(24-39)22-25-12-7-3-6-10-20-40(25)34(35)36/h4,7-8,11-15,18,23,25,29,34,38,41-42H,1-3,5-6,9-10,16-17,19-22,24H2/b8-4+,12-7-/t25-,29-,34?,35-,36+/m0/s1

InChIKey

XDZDAYBGELODPR-TVYSFHEJSA-N

Compound name

(1R,2R,4R,5Z,13R,15E)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-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]+	565.35372	223.1
[M+Na]+	587.33566	224.5
[M-H]-	563.33916	221.9
[M+NH4]+	582.38026	225.2
[M+K]+	603.30960	220.8
[M+H-H2O]+	547.34370	215.3
[M+HCOO]-	609.34464	219.7
[M+CH3COO]-	623.36029	220.2
[M+Na-2H]-	585.32111	214.7
[M]+	564.34589	216.5
[M]-	564.34699	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.35372

223.1

[M+Na]+

587.33566

224.5

[M-H]-

563.33916

221.9

[M+NH4]+

582.38026

225.2

[M+K]+

603.30960

220.8

[M+H-H2O]+

547.34370

215.3

[M+HCOO]-

609.34464

219.7

[M+CH3COO]-

623.36029

220.2

[M+Na-2H]-

585.32111

214.7

[M]+

564.34589

216.5

[M]-

564.34699

216.5

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

Ent-8-hydroxymanzamine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe