PubChemLite - Vincadifformine(1+) (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]+	339.20671	183.3
[M+Na]+	361.18865	193.0
[M+NH4]+	356.23325	195.0
[M+K]+	377.16259	185.6
[M-H]-	337.19215	184.5
[M+Na-2H]-	359.17410	185.5
[M]+	338.19888	185.2
[M]-	338.19998	185.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.20671

183.3

[M+Na]+

361.18865

193.0

[M+NH4]+

356.23325

195.0

[M+K]+

377.16259

185.6

[M-H]-

337.19215

184.5

[M+Na-2H]-

359.17410

185.5

[M]+

338.19888

185.2

[M]-

338.19998

185.2

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

Vincadifformine(1+)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe