PubChemLite - 949564-89-0 (C23H30O5)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/C(=O)CCC2=CC=CC=C2)C/C=C\CCCC(=O)O)O

InChI

InChI=1S/C23H30O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,19-22,25-26H,2,7,10-13,16H2,(H,27,28)/b6-1-,15-14+/t19-,20-,21+,22-/m1/s1

InChIKey

HHEYLKRDELKWGI-RKJYIPPQSA-N

Compound name

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid

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]+	387.21660	197.0
[M+Na]+	409.19854	199.0
[M-H]-	385.20204	198.0
[M+NH4]+	404.24314	207.8
[M+K]+	425.17248	192.8
[M+H-H2O]+	369.20658	189.8
[M+HCOO]-	431.20752	211.3
[M+CH3COO]-	445.22317	213.5
[M+Na-2H]-	407.18399	190.4
[M]+	386.20877	195.6
[M]-	386.20987	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.21660

197.0

[M+Na]+

409.19854

199.0

[M-H]-

385.20204

198.0

[M+NH4]+

404.24314

207.8

[M+K]+

425.17248

192.8

[M+H-H2O]+

369.20658

189.8

[M+HCOO]-

431.20752

211.3

[M+CH3COO]-

445.22317

213.5

[M+Na-2H]-

407.18399

190.4

[M]+

386.20877

195.6

[M]-

386.20987

195.6

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

949564-89-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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