PubChemLite - Chembl332908 (C29H39N3O6S)

Structural Information

Molecular Formula

SMILES

CC(CC(CCN1CCC(CC1)N(CC=C)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3)S(=O)(=O)C

InChI

InChI=1S/C29H39N3O6S/c1-4-17-31(29(33)38-22-24-10-12-28(13-11-24)32(34)35)27-15-19-30(20-16-27)18-14-26(21-23(2)39(3,36)37)25-8-6-5-7-9-25/h4-13,23,26-27H,1,14-22H2,2-3H3

InChIKey

YGEMLJZSHJRCLM-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl N-[1-(5-methylsulfonyl-3-phenylhexyl)piperidin-4-yl]-N-prop-2-enylcarbamate

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]+	558.26328	232.4
[M+Na]+	580.24522	228.6
[M-H]-	556.24872	238.6
[M+NH4]+	575.28982	233.3
[M+K]+	596.21916	221.1
[M+H-H2O]+	540.25326	225.2
[M+HCOO]-	602.25420	241.4
[M+CH3COO]-	616.26985	247.1
[M+Na-2H]-	578.23067	230.8
[M]+	557.25545	231.6
[M]-	557.25655	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.26328

232.4

[M+Na]+

580.24522

228.6

[M-H]-

556.24872

238.6

[M+NH4]+

575.28982

233.3

[M+K]+

596.21916

221.1

[M+H-H2O]+

540.25326

225.2

[M+HCOO]-

602.25420

241.4

[M+CH3COO]-

616.26985

247.1

[M+Na-2H]-

578.23067

230.8

[M]+

557.25545

231.6

[M]-

557.25655

231.6

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

Chembl332908

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe