Vincine (C22H28N2O4)

Structural Information

Molecular Formula

SMILES

CCC12CCCN3C1C4=C(CC3)C5=C(N4C(C2)(C(=O)OC)O)C=C(C=C5)OC

InChI

InChI=1S/C22H28N2O4/c1-4-21-9-5-10-23-11-8-16-15-7-6-14(27-2)12-17(15)24(18(16)19(21)23)22(26,13-21)20(25)28-3/h6-7,12,19,26H,4-5,8-11,13H2,1-3H3

InChIKey

QMSXPSURJTUZMP-UHFFFAOYSA-N

Compound name

methyl 15-ethyl-17-hydroxy-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-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]+	385.212176	192.8
[M+Na]+	407.194118	199.7
[M-H]-	383.197624	193.5
[M+NH4]+	402.238723	211.0
[M+K]+	423.168058	194.7
[M+H-H2O]+	367.202160	183.1
[M+HCOO]-	429.203101	200.5
[M+CH3COO]-	443.218751	200.6
[M+Na-2H]-	405.179566	195.9
[M]+	384.20435142	195.1
[M]-	384.20544858	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.212176

192.8

[M+Na]+

407.194118

199.7

[M-H]-

383.197624

193.5

[M+NH4]+

402.238723

211.0

[M+K]+

423.168058

194.7

[M+H-H2O]+

367.202160

183.1

[M+HCOO]-

429.203101

200.5

[M+CH3COO]-

443.218751

200.6

[M+Na-2H]-

405.179566

195.9

[M]+

384.20435142

195.1

[M]-

384.20544858

195.1

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

Vincine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe