PubChemLite - Vindolinine (C21H24N2O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@]23C[C@H]([C@@]14[C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4)C(=O)OC

InChI

InChI=1S/C21H24N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-8,13,15,18,22H,9-12H2,1-2H3/t13-,15+,18+,19+,20-,21-/m1/s1

InChIKey

JSLDLCGKZDUQSH-SBDPWIONSA-N

Compound name

methyl (1R,9R,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-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]+	337.19106	179.4
[M+Na]+	359.17300	187.2
[M-H]-	335.17650	184.2
[M+NH4]+	354.21760	206.6
[M+K]+	375.14694	180.8
[M+H-H2O]+	319.18104	172.5
[M+HCOO]-	381.18198	191.0
[M+CH3COO]-	395.19763	189.3
[M+Na-2H]-	357.15845	177.4
[M]+	336.18323	180.0
[M]-	336.18433	180.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.19106

179.4

[M+Na]+

359.17300

187.2

[M-H]-

335.17650

184.2

[M+NH4]+

354.21760

206.6

[M+K]+

375.14694

180.8

[M+H-H2O]+

319.18104

172.5

[M+HCOO]-

381.18198

191.0

[M+CH3COO]-

395.19763

189.3

[M+Na-2H]-

357.15845

177.4

[M]+

336.18323

180.0

[M]-

336.18433

180.0

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

Vindolinine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe