PubChemLite - Periformyline (C21H22N2O4)

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

InChI

InChI=1S/C21H22N2O4/c1-3-12-10-23(11-24)17-8-15-13-6-4-5-7-16(13)22-20(15)18(25)9-14(12)19(17)21(26)27-2/h3-7,11,14,17,19,22H,8-10H2,1-2H3/b12-3-/t14-,17-,19-/m0/s1

InChIKey

NHUKMNGLSAXGDK-HROPKPTCSA-N

Compound name

methyl (1S,14R,15E,18S)-15-ethylidene-17-formyl-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]+	367.16524	189.6
[M+Na]+	389.14718	194.7
[M-H]-	365.15068	189.9
[M+NH4]+	384.19178	196.0
[M+K]+	405.12112	192.4
[M+H-H2O]+	349.15522	184.6
[M+HCOO]-	411.15616	194.0
[M+CH3COO]-	425.17181	191.7
[M+Na-2H]-	387.13263	185.6
[M]+	366.15741	189.2
[M]-	366.15851	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.16524

189.6

[M+Na]+

389.14718

194.7

[M-H]-

365.15068

189.9

[M+NH4]+

384.19178

196.0

[M+K]+

405.12112

192.4

[M+H-H2O]+

349.15522

184.6

[M+HCOO]-

411.15616

194.0

[M+CH3COO]-

425.17181

191.7

[M+Na-2H]-

387.13263

185.6

[M]+

366.15741

189.2

[M]-

366.15851

189.2

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

Periformyline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe