PubChemLite - Ns00117607 (C29H32ClNO8)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(=C(N2C1)CC(=O)OCC3C(C(C(C(O3)O)O)O)O)C4=CC=C(C=C4)Cl)C5=CC=CC=C5)CO

InChI

InChI=1S/C29H32ClNO8/c1-29(15-32)12-20-24(16-5-3-2-4-6-16)23(17-7-9-18(30)10-8-17)19(31(20)14-29)11-22(33)38-13-21-25(34)26(35)27(36)28(37)39-21/h2-10,21,25-28,32,34-37H,11-15H2,1H3

InChIKey

PRKFXPDIUDYFII-UHFFFAOYSA-N

Compound name

(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-[2-(4-chlorophenyl)-6-(hydroxymethyl)-6-methyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate

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]+	558.18892	228.5
[M+Na]+	580.17086	233.6
[M-H]-	556.17436	236.1
[M+NH4]+	575.21546	234.4
[M+K]+	596.14480	229.4
[M+H-H2O]+	540.17890	222.2
[M+HCOO]-	602.17984	232.1
[M+CH3COO]-	616.19549	241.4
[M+Na-2H]-	578.15631	221.2
[M]+	557.18109	231.5
[M]-	557.18219	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.18892

228.5

[M+Na]+

580.17086

233.6

[M-H]-

556.17436

236.1

[M+NH4]+

575.21546

234.4

[M+K]+

596.14480

229.4

[M+H-H2O]+

540.17890

222.2

[M+HCOO]-

602.17984

232.1

[M+CH3COO]-

616.19549

241.4

[M+Na-2H]-

578.15631

221.2

[M]+

557.18109

231.5

[M]-

557.18219

231.5

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

Ns00117607

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe