Vincadifformine (C21H26N2O2)

Structural Information

Molecular Formula

SMILES

CC[C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC

InChI

InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/t19-,20-,21-/m0/s1

InChIKey

GIGFIWJRTMBSRP-ACRUOGEOSA-N

Compound name

methyl (1R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

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]+	339.206706	183.8
[M+Na]+	361.188648	189.9
[M-H]-	337.192154	185.9
[M+NH4]+	356.233253	204.9
[M+K]+	377.162588	183.5
[M+H-H2O]+	321.196690	175.0
[M+HCOO]-	383.197631	193.2
[M+CH3COO]-	397.213281	192.2
[M+Na-2H]-	359.174096	184.1
[M]+	338.19888142	181.3
[M]-	338.19997858	181.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.206706

183.8

[M+Na]+

361.188648

189.9

[M-H]-

337.192154

185.9

[M+NH4]+

356.233253

204.9

[M+K]+

377.162588

183.5

[M+H-H2O]+

321.196690

175.0

[M+HCOO]-

383.197631

193.2

[M+CH3COO]-

397.213281

192.2

[M+Na-2H]-

359.174096

184.1

[M]+

338.19888142

181.3

[M]-

338.19997858

181.3

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

Vincadifformine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe