6-keto-16-epivincamine (C21H24N2O4)

Structural Information

Molecular Formula

SMILES

CC[C@@]12CCCN3[C@@H]1C4=C(C(=O)C3)C5=CC=CC=C5N4[C@@](C2)(C(=O)OC)O

InChI

InChI=1S/C21H24N2O4/c1-3-20-9-6-10-22-11-15(24)16-13-7-4-5-8-14(13)23(17(16)18(20)22)21(26,12-20)19(25)27-2/h4-5,7-8,18,26H,3,6,9-12H2,1-2H3/t18-,20+,21-/m1/s1

InChIKey

CSZMJHLPPJDDBA-HLAWJBBLSA-N

Compound name

methyl (15S,17R,19S)-15-ethyl-17-hydroxy-9-oxo-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(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]+	369.180876	187.2
[M+Na]+	391.162818	195.0
[M-H]-	367.166324	188.2
[M+NH4]+	386.207423	206.1
[M+K]+	407.136758	189.6
[M+H-H2O]+	351.170860	177.9
[M+HCOO]-	413.171801	195.5
[M+CH3COO]-	427.187451	195.6
[M+Na-2H]-	389.148266	190.9
[M]+	368.17305142	188.7
[M]-	368.17414858	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.180876

187.2

[M+Na]+

391.162818

195.0

[M-H]-

367.166324

188.2

[M+NH4]+

386.207423

206.1

[M+K]+

407.136758

189.6

[M+H-H2O]+

351.170860

177.9

[M+HCOO]-

413.171801

195.5

[M+CH3COO]-

427.187451

195.6

[M+Na-2H]-

389.148266

190.9

[M]+

368.17305142

188.7

[M]-

368.17414858

188.7

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

6-keto-16-epivincamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe