PubChemLite - 157283-66-4 (C25H35ClO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H35ClO6/c1-17(2)32-25(30)11-6-4-3-5-10-21-22(24(29)15-23(21)28)13-12-19(27)16-31-20-9-7-8-18(26)14-20/h3,5,7-9,12-14,17,19,21-24,27-29H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1

InChIKey

OCNSAYQJDKJOLH-AHTXBMBWSA-N

Compound name

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-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	214.5
[M+Na]+	489.20144	216.8
[M-H]-	465.20494	215.8
[M+NH4]+	484.24604	223.4
[M+K]+	505.17538	210.4
[M+H-H2O]+	449.20948	208.3
[M+HCOO]-	511.21042	222.9
[M+CH3COO]-	525.22607	227.2
[M+Na-2H]-	487.18689	205.2
[M]+	466.21167	218.1
[M]-	466.21277	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.21950

214.5

[M+Na]+

489.20144

216.8

[M-H]-

465.20494

215.8

[M+NH4]+

484.24604

223.4

[M+K]+

505.17538

210.4

[M+H-H2O]+

449.20948

208.3

[M+HCOO]-

511.21042

222.9

[M+CH3COO]-

525.22607

227.2

[M+Na-2H]-

487.18689

205.2

[M]+

466.21167

218.1

[M]-

466.21277

218.1

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

157283-66-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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