PubChemLite - Al-12182 (C25H35ClO6)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)CCC/C=C\CC[C@H]1[C@H](CO[C@@H]1/C=C/[C@H](COC2=CC(=CC=C2)Cl)O)O

InChI

InChI=1S/C25H35ClO6/c1-18(2)32-25(29)12-7-5-3-4-6-11-22-23(28)17-31-24(22)14-13-20(27)16-30-21-10-8-9-19(26)15-21/h3-4,8-10,13-15,18,20,22-24,27-28H,5-7,11-12,16-17H2,1-2H3/b4-3-,14-13+/t20-,22+,23+,24-/m1/s1

InChIKey

SGNMBLPAWMQIHK-LYTYUWFYSA-N

Compound name

propan-2-yl (Z)-8-[(2R,3S,4R)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]oct-5-enoate

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]+	467.21950	216.8
[M+Na]+	489.20144	218.8
[M-H]-	465.20494	219.7
[M+NH4]+	484.24604	224.9
[M+K]+	505.17538	213.9
[M+H-H2O]+	449.20948	210.0
[M+HCOO]-	511.21042	225.7
[M+CH3COO]-	525.22607	228.4
[M+Na-2H]-	487.18689	209.2
[M]+	466.21167	222.5
[M]-	466.21277	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.21950

216.8

[M+Na]+

489.20144

218.8

[M-H]-

465.20494

219.7

[M+NH4]+

484.24604

224.9

[M+K]+

505.17538

213.9

[M+H-H2O]+

449.20948

210.0

[M+HCOO]-

511.21042

225.7

[M+CH3COO]-

525.22607

228.4

[M+Na-2H]-

487.18689

209.2

[M]+

466.21167

222.5

[M]-

466.21277

222.5

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

Al-12182

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe