PubChemLite - Pericyclivine (C20H22N2O2)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=CC=CC=C45)C(=O)OC

InChI

InChI=1S/C20H22N2O2/c1-3-11-10-22-16-9-14-12-6-4-5-7-15(12)21-19(14)17(22)8-13(11)18(16)20(23)24-2/h3-7,13,16-18,21H,8-10H2,1-2H3/b11-3-/t13-,16-,17-,18?/m0/s1

InChIKey

VXRAIAAMNNTQES-PEMUAGBOSA-N

Compound name

methyl (1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-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]+	323.17540	171.4
[M+Na]+	345.15734	176.2
[M-H]-	321.16084	168.2
[M+NH4]+	340.20194	190.2
[M+K]+	361.13128	169.7
[M+H-H2O]+	305.16538	162.8
[M+HCOO]-	367.16632	176.1
[M+CH3COO]-	381.18197	178.7
[M+Na-2H]-	343.14279	176.4
[M]+	322.16757	172.3
[M]-	322.16867	172.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.17540

171.4

[M+Na]+

345.15734

176.2

[M-H]-

321.16084

168.2

[M+NH4]+

340.20194

190.2

[M+K]+

361.13128

169.7

[M+H-H2O]+

305.16538

162.8

[M+HCOO]-

367.16632

176.1

[M+CH3COO]-

381.18197

178.7

[M+Na-2H]-

343.14279

176.4

[M]+

322.16757

172.3

[M]-

322.16867

172.3

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

Pericyclivine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe