PubChemLite - N-acetyl perivine (C22H24N2O4)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34)C(=O)C

InChI

InChI=1S/C22H24N2O4/c1-4-13-11-24(12(2)25)18-9-16-14-7-5-6-8-17(14)23-21(16)19(26)10-15(13)20(18)22(27)28-3/h4-8,15,18,20,23H,9-11H2,1-3H3/b13-4-/t15-,18-,20-/m0/s1

InChIKey

WNNXIBDIKZAZSX-BZGHKCBGSA-N

Compound name

methyl (1S,14R,15E,18S)-17-acetyl-15-ethylidene-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-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]+	381.18088	192.8
[M+Na]+	403.16282	197.5
[M-H]-	379.16632	193.1
[M+NH4]+	398.20742	198.9
[M+K]+	419.13676	195.5
[M+H-H2O]+	363.17086	187.8
[M+HCOO]-	425.17180	196.6
[M+CH3COO]-	439.18745	194.6
[M+Na-2H]-	401.14827	188.0
[M]+	380.17305	192.3
[M]-	380.17415	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.18088

192.8

[M+Na]+

403.16282

197.5

[M-H]-

379.16632

193.1

[M+NH4]+

398.20742

198.9

[M+K]+

419.13676

195.5

[M+H-H2O]+

363.17086

187.8

[M+HCOO]-

425.17180

196.6

[M+CH3COO]-

439.18745

194.6

[M+Na-2H]-

401.14827

188.0

[M]+

380.17305

192.3

[M]-

380.17415

192.3

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

N-acetyl perivine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe