PubChemLite - (e)-1-[(1s,2s)-2-[(s)-hydroxy-[(2r)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-6-(4-hydroxyphenyl)-2-methyl-hex-5-ene-1,4-dione (C22H24O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H24O6/c1-13(11-16(24)10-7-14-5-8-15(23)9-6-14)21(26)17-12-18(17)22(27)19-3-2-4-20(25)28-19/h2,4-10,13,17-19,22-23,27H,3,11-12H2,1H3/b10-7+/t13?,17-,18-,19+,22-/m0/s1

InChIKey

IGHBQHGAHATPSI-XWEKPODISA-N

Compound name

(E)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-6-(4-hydroxyphenyl)-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]+	385.16458	183.3
[M+Na]+	407.14652	187.9
[M-H]-	383.15002	190.7
[M+NH4]+	402.19112	187.2
[M+K]+	423.12046	184.5
[M+H-H2O]+	367.15456	175.8
[M+HCOO]-	429.15550	196.9
[M+CH3COO]-	443.17115	218.6
[M+Na-2H]-	405.13197	180.2
[M]+	384.15675	185.5
[M]-	384.15785	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.16458

183.3

[M+Na]+

407.14652

187.9

[M-H]-

383.15002

190.7

[M+NH4]+

402.19112

187.2

[M+K]+

423.12046

184.5

[M+H-H2O]+

367.15456

175.8

[M+HCOO]-

429.15550

196.9

[M+CH3COO]-

443.17115

218.6

[M+Na-2H]-

405.13197

180.2

[M]+

384.15675

185.5

[M]-

384.15785

185.5

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-hydroxyphenyl)-2-methyl-hex-5-ene-1,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe