PubChemLite - Perivine (C20H22N2O3)

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

InChI

InChI=1S/C20H22N2O3/c1-3-11-10-21-16-8-14-12-6-4-5-7-15(12)22-19(14)17(23)9-13(11)18(16)20(24)25-2/h3-7,13,16,18,21-22H,8-10H2,1-2H3/b11-3-/t13-,16-,18-/m0/s1

InChIKey

NKTORRNHKYVXSU-XXMLWKDOSA-N

Compound name

methyl (1S,14R,15E,18S)-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]+	339.17034	184.1
[M+Na]+	361.15228	188.9
[M-H]-	337.15578	183.9
[M+NH4]+	356.19688	190.8
[M+K]+	377.12622	186.4
[M+H-H2O]+	321.16032	179.4
[M+HCOO]-	383.16126	188.2
[M+CH3COO]-	397.17691	186.3
[M+Na-2H]-	359.13773	180.8
[M]+	338.16251	182.6
[M]-	338.16361	182.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.17034

184.1

[M+Na]+

361.15228

188.9

[M-H]-

337.15578

183.9

[M+NH4]+

356.19688

190.8

[M+K]+

377.12622

186.4

[M+H-H2O]+

321.16032

179.4

[M+HCOO]-

383.16126

188.2

[M+CH3COO]-

397.17691

186.3

[M+Na-2H]-

359.13773

180.8

[M]+

338.16251

182.6

[M]-

338.16361

182.6

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

Perivine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe