Ervincine (C21H24N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@]45[C@@]3(N(C6=CC=CC=C64)C)O[C@H]2C5)C(=O)OC

InChI

InChI=1S/C21H24N2O3/c1-4-12-11-23-16-9-13(12)18(19(24)25-3)20-10-17(23)26-21(16,20)22(2)15-8-6-5-7-14(15)20/h4-8,13,16-18H,9-11H2,1-3H3/b12-4-/t13-,16-,17-,18-,20-,21-/m0/s1

InChIKey

DSIOBDCLSMIECF-MPEVPADFSA-N

Compound name

methyl (1R,9R,11S,14E,15R,17S,19R)-14-ethylidene-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-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]+	353.185956	181.1
[M+Na]+	375.167898	188.7
[M-H]-	351.171404	184.1
[M+NH4]+	370.212503	204.6
[M+K]+	391.141838	183.7
[M+H-H2O]+	335.175940	174.2
[M+HCOO]-	397.176881	189.0
[M+CH3COO]-	411.192531	190.4
[M+Na-2H]-	373.153346	180.0
[M]+	352.17813142	183.7
[M]-	352.17922858	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.185956

181.1

[M+Na]+

375.167898

188.7

[M-H]-

351.171404

184.1

[M+NH4]+

370.212503

204.6

[M+K]+

391.141838

183.7

[M+H-H2O]+

335.175940

174.2

[M+HCOO]-

397.176881

189.0

[M+CH3COO]-

411.192531

190.4

[M+Na-2H]-

373.153346

180.0

[M]+

352.17813142

183.7

[M]-

352.17922858

183.7

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

Ervincine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe