PubChemLite - Zd-3638 (C28H30N2O2S)

Structural Information

Molecular Formula

SMILES

CCS(=O)C1=C(C=CC=N1)C2(CCN(CC2)CC34CC(C5=CC=CC=C53)C6=CC=CC=C46)O

InChI

InChI=1S/C28H30N2O2S/c1-2-33(32)26-25(12-7-15-29-26)28(31)13-16-30(17-14-28)19-27-18-22(20-8-3-5-10-23(20)27)21-9-4-6-11-24(21)27/h3-12,15,22,31H,2,13-14,16-19H2,1H3

InChIKey

LVMVFEHQMHETDS-UHFFFAOYSA-N

Compound name

4-(2-ethylsulfinylpyridin-3-yl)-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol

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]+	459.21008	208.2
[M+Na]+	481.19202	221.1
[M+NH4]+	476.23662	220.3
[M+K]+	497.16596	209.8
[M-H]-	457.19552	213.3
[M+Na-2H]-	479.17747	215.2
[M]+	458.20225	212.4
[M]-	458.20335	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.21008

208.2

[M+Na]+

481.19202

221.1

[M+NH4]+

476.23662

220.3

[M+K]+

497.16596

209.8

[M-H]-

457.19552

213.3

[M+Na-2H]-

479.17747

215.2

[M]+

458.20225

212.4

[M]-

458.20335

212.4

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

Zd-3638

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe