Enterocin 900 (C31H33NO2)

Structural Information

Molecular Formula

SMILES

C1CCC2=CC3=C(C=C2CC1)OC(=C3C4=CC=C(C=C4)OCCN5CCCC5)C6=CC=CC=C6

InChI

InChI=1S/C31H33NO2/c1-3-9-24(10-4-1)31-30(28-21-25-11-5-2-6-12-26(25)22-29(28)34-31)23-13-15-27(16-14-23)33-20-19-32-17-7-8-18-32/h1,3-4,9-10,13-16,21-22H,2,5-8,11-12,17-20H2

InChIKey

LSRSTEGFQPNESQ-UHFFFAOYSA-N

Compound name

1-[2-[4-(2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[f][1]benzofuran-3-yl)phenoxy]ethyl]pyrrolidine

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]+	452.258406	215.0
[M+Na]+	474.240348	219.2
[M-H]-	450.243854	228.7
[M+NH4]+	469.284953	225.1
[M+K]+	490.214288	215.3
[M+H-H2O]+	434.248390	206.5
[M+HCOO]-	496.249331	230.3
[M+CH3COO]-	510.264981	222.5
[M+Na-2H]-	472.225796	211.4
[M]+	451.25058142	211.5
[M]-	451.25167858	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.258406

215.0

[M+Na]+

474.240348

219.2

[M-H]-

450.243854

228.7

[M+NH4]+

469.284953

225.1

[M+K]+

490.214288

215.3

[M+H-H2O]+

434.248390

206.5

[M+HCOO]-

496.249331

230.3

[M+CH3COO]-

510.264981

222.5

[M+Na-2H]-

472.225796

211.4

[M]+

451.25058142

211.5

[M]-

451.25167858

211.5

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

Enterocin 900

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe