PubChemLite - Ono-ae1-329 (C23H32O6S2)

Structural Information

Molecular Formula

SMILES

COCC1=CC=CC=C1CC[C@@H](/C=C/[C@H]2[C@@H](CC(=O)[C@@H]2SCCCSCC(=O)O)O)O

InChI

InChI=1S/C23H32O6S2/c1-29-14-17-6-3-2-5-16(17)7-8-18(24)9-10-19-20(25)13-21(26)23(19)31-12-4-11-30-15-22(27)28/h2-3,5-6,9-10,18-20,23-25H,4,7-8,11-15H2,1H3,(H,27,28)/b10-9+/t18-,19-,20+,23+/m0/s1

InChIKey

BVGVPUMSPSNRRQ-CNOJNPITSA-N

Compound name

2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-[2-(methoxymethyl)phenyl]pent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic 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]+	469.17131	210.3
[M+Na]+	491.15325	211.8
[M-H]-	467.15675	210.6
[M+NH4]+	486.19785	218.6
[M+K]+	507.12719	204.9
[M+H-H2O]+	451.16129	203.7
[M+HCOO]-	513.16223	214.1
[M+CH3COO]-	527.17788	225.5
[M+Na-2H]-	489.13870	201.7
[M]+	468.16348	215.0
[M]-	468.16458	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.17131

210.3

[M+Na]+

491.15325

211.8

[M-H]-

467.15675

210.6

[M+NH4]+

486.19785

218.6

[M+K]+

507.12719

204.9

[M+H-H2O]+

451.16129

203.7

[M+HCOO]-

513.16223

214.1

[M+CH3COO]-

527.17788

225.5

[M+Na-2H]-

489.13870

201.7

[M]+

468.16348

215.0

[M]-

468.16458

215.0

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

Ono-ae1-329

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe