PubChemLite - (e)-1-[(1s,2s)-2-[(s)-hydroxy-[(2r)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-6-(4-methoxyphenyl)-2-methyl-hex-5-ene-1,4-dione (C23H26O6)

Structural Information

Molecular Formula

SMILES

CC(CC(=O)/C=C/C1=CC=C(C=C1)OC)C(=O)[C@H]2C[C@@H]2[C@@H]([C@H]3CC=CC(=O)O3)O

InChI

InChI=1S/C23H26O6/c1-14(12-16(24)9-6-15-7-10-17(28-2)11-8-15)22(26)18-13-19(18)23(27)20-4-3-5-21(25)29-20/h3,5-11,14,18-20,23,27H,4,12-13H2,1-2H3/b9-6+/t14?,18-,19-,20+,23-/m0/s1

InChIKey

ABWKMWOPJMIGMJ-HPCKBKBSSA-N

Compound name

(E)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-6-(4-methoxyphenyl)-2-methylhex-5-ene-1,4-dione

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]+	399.18022	188.7
[M+Na]+	421.16216	193.2
[M-H]-	397.16566	197.2
[M+NH4]+	416.20676	192.6
[M+K]+	437.13610	190.4
[M+H-H2O]+	381.17020	180.6
[M+HCOO]-	443.17114	203.4
[M+CH3COO]-	457.18679	223.4
[M+Na-2H]-	419.14761	185.3
[M]+	398.17239	192.9
[M]-	398.17349	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.18022

188.7

[M+Na]+

421.16216

193.2

[M-H]-

397.16566

197.2

[M+NH4]+

416.20676

192.6

[M+K]+

437.13610

190.4

[M+H-H2O]+

381.17020

180.6

[M+HCOO]-

443.17114

203.4

[M+CH3COO]-

457.18679

223.4

[M+Na-2H]-

419.14761

185.3

[M]+

398.17239

192.9

[M]-

398.17349

192.9

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

(e)-1-[(1s,2s)-2-[(s)-hydroxy-[(2r)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-6-(4-methoxyphenyl)-2-methyl-hex-5-ene-1,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe