PubChemLite - 12-o-methylmanzamine-a (C37H44N4O)

Structural Information

Molecular Formula

SMILES

COC/1CCCN2[C@H]3C4=C[C@H]([C@@H]5[C@@]3(CN(CCCC/C=C\CC4)CC5)C=C2/C=C1)C6=NC=CC7=C6NC8=CC=CC=C78

InChI

InChI=1S/C37H44N4O/c1-42-28-12-10-21-41-27(15-16-28)24-37-25-40-20-9-5-3-2-4-6-11-26(36(37)41)23-31(32(37)18-22-40)34-35-30(17-19-38-34)29-13-7-8-14-33(29)39-35/h2,4,7-8,13-17,19,23-24,28,31-32,36,39H,3,5-6,9-12,18,20-22,25H2,1H3/b4-2-,16-15-/t28?,31-,32-,36+,37+/m1/s1

InChIKey

NKYXCFDXSDCEAK-FVOMXAOYSA-N

Compound name

(1R,2S,5Z,12S,16Z,25R)-7-methoxy-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraene

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]+	561.35878	218.3
[M+Na]+	583.34072	219.7
[M-H]-	559.34422	218.0
[M+NH4]+	578.38532	220.2
[M+K]+	599.31466	216.0
[M+H-H2O]+	543.34876	210.4
[M+HCOO]-	605.34970	216.6
[M+CH3COO]-	619.36535	216.1
[M+Na-2H]-	581.32617	210.1
[M]+	560.35095	212.8
[M]-	560.35205	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.35878

218.3

[M+Na]+

583.34072

219.7

[M-H]-

559.34422

218.0

[M+NH4]+

578.38532

220.2

[M+K]+

599.31466

216.0

[M+H-H2O]+

543.34876

210.4

[M+HCOO]-

605.34970

216.6

[M+CH3COO]-

619.36535

216.1

[M+Na-2H]-

581.32617

210.1

[M]+

560.35095

212.8

[M]-

560.35205

212.8

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

12-o-methylmanzamine-a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe