PubChemLite - Ono-8815ly (C22H35ClO4)

Structural Information

Molecular Formula

SMILES

CCC1(CCC1)[C@H](C/C=C/[C@H]2[C@@H](C[C@H]([C@@H]2C/C=C\CCCC(=O)O)Cl)O)O

InChI

InChI=1S/C22H35ClO4/c1-2-22(13-8-14-22)20(25)11-7-10-17-16(18(23)15-19(17)24)9-5-3-4-6-12-21(26)27/h3,5,7,10,16-20,24-25H,2,4,6,8-9,11-15H2,1H3,(H,26,27)/b5-3-,10-7+/t16-,17-,18-,19-,20+/m1/s1

InChIKey

LBIPUBVVGYRBNA-VGUVCEGPSA-N

Compound name

(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]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]+	399.22966	200.3
[M+Na]+	421.21160	201.1
[M-H]-	397.21510	200.9
[M+NH4]+	416.25620	207.5
[M+K]+	437.18554	196.6
[M+H-H2O]+	381.21964	191.2
[M+HCOO]-	443.22058	207.0
[M+CH3COO]-	457.23623	216.9
[M+Na-2H]-	419.19705	192.4
[M]+	398.22183	208.2
[M]-	398.22293	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.22966

200.3

[M+Na]+

421.21160

201.1

[M-H]-

397.21510

200.9

[M+NH4]+

416.25620

207.5

[M+K]+

437.18554

196.6

[M+H-H2O]+

381.21964

191.2

[M+HCOO]-

443.22058

207.0

[M+CH3COO]-

457.23623

216.9

[M+Na-2H]-

419.19705

192.4

[M]+

398.22183

208.2

[M]-

398.22293

208.2

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

Ono-8815ly

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe