Neopetasitenine (C21H29NO8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)OC(=O)C)C

InChI

InChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21-/m1/s1

InChIKey

RNNVXCSFOWGBQP-MWTIQZJTSA-N

Compound name

[(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate

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]+	424.196606	185.7
[M+Na]+	446.178548	191.3
[M-H]-	422.182054	187.9
[M+NH4]+	441.223153	187.7
[M+K]+	462.152488	193.3
[M+H-H2O]+	406.186590	183.9
[M+HCOO]-	468.187531	188.5
[M+CH3COO]-	482.203181	240.7
[M+Na-2H]-	444.163996	183.1
[M]+	423.18878142	187.9
[M]-	423.18987858	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.196606

185.7

[M+Na]+

446.178548

191.3

[M-H]-

422.182054

187.9

[M+NH4]+

441.223153

187.7

[M+K]+

462.152488

193.3

[M+H-H2O]+

406.186590

183.9

[M+HCOO]-

468.187531

188.5

[M+CH3COO]-

482.203181

240.7

[M+Na-2H]-

444.163996

183.1

[M]+

423.18878142

187.9

[M]-

423.18987858

187.9

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

Neopetasitenine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe