PubChemLite - Schembl5880763 (C27H33NO4)

Structural Information

Molecular Formula

SMILES

CCCN(C1=CC=CC=C1)C2=C(C[C@@](OC2=O)(CCC3=CC(=CC=C3)O)C4CCCC4)O

InChI

InChI=1S/C27H33NO4/c1-2-17-28(22-12-4-3-5-13-22)25-24(30)19-27(32-26(25)31,21-10-6-7-11-21)16-15-20-9-8-14-23(29)18-20/h3-5,8-9,12-14,18,21,29-30H,2,6-7,10-11,15-17,19H2,1H3/t27-/m0/s1

InChIKey

KXDHABHMFSWRNK-MHZLTWQESA-N

Compound name

(2S)-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-5-(N-propylanilino)-3H-pyran-6-one

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]+	436.24825	207.7
[M+Na]+	458.23019	209.9
[M-H]-	434.23369	218.5
[M+NH4]+	453.27479	217.6
[M+K]+	474.20413	206.1
[M+H-H2O]+	418.23823	198.0
[M+HCOO]-	480.23917	223.7
[M+CH3COO]-	494.25482	229.4
[M+Na-2H]-	456.21564	205.1
[M]+	435.24042	205.4
[M]-	435.24152	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.24825

207.7

[M+Na]+

458.23019

209.9

[M-H]-

434.23369

218.5

[M+NH4]+

453.27479

217.6

[M+K]+

474.20413

206.1

[M+H-H2O]+

418.23823

198.0

[M+HCOO]-

480.23917

223.7

[M+CH3COO]-

494.25482

229.4

[M+Na-2H]-

456.21564

205.1

[M]+

435.24042

205.4

[M]-

435.24152

205.4

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

Schembl5880763

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe