Methyl 16-methoxy-2,3-didehydro-6,7-epoxyaspidospermidine-3-carboxylate (C22H26N2O4)

Structural Information

Molecular Formula

SMILES

CCC12CC(=C3C4(C1N(CC4)CC5C2O5)C6=C(N3)C=C(C=C6)OC)C(=O)OC

InChI

InChI=1S/C22H26N2O4/c1-4-21-10-13(19(25)27-3)17-22(14-6-5-12(26-2)9-15(14)23-17)7-8-24(20(21)22)11-16-18(21)28-16/h5-6,9,16,18,20,23H,4,7-8,10-11H2,1-3H3

InChIKey

YKTXUUJZENEUGL-UHFFFAOYSA-N

Compound name

methyl 12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5,9-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]+	383.196546	193.4
[M+Na]+	405.178488	202.8
[M-H]-	381.181994	197.5
[M+NH4]+	400.223093	207.6
[M+K]+	421.152428	197.6
[M+H-H2O]+	365.186530	186.6
[M+HCOO]-	427.187471	199.7
[M+CH3COO]-	441.203121	201.5
[M+Na-2H]-	403.163936	193.9
[M]+	382.18872142	199.1
[M]-	382.18981858	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.196546

193.4

[M+Na]+

405.178488

202.8

[M-H]-

381.181994

197.5

[M+NH4]+

400.223093

207.6

[M+K]+

421.152428

197.6

[M+H-H2O]+

365.186530

186.6

[M+HCOO]-

427.187471

199.7

[M+CH3COO]-

441.203121

201.5

[M+Na-2H]-

403.163936

193.9

[M]+

382.18872142

199.1

[M]-

382.18981858

199.1

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

Methyl 16-methoxy-2,3-didehydro-6,7-epoxyaspidospermidine-3-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe