PubChemLite - 43042-79-1 (C23H40O7)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)OCC(CO)O)O)O)O

InChI

InChI=1S/C23H40O7/c1-2-3-6-9-17(25)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-16-18(26)15-24/h4,7,12-13,17-22,24-28H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,18?,19+,20+,21-,22+/m0/s1

InChIKey

NWKPOVHSHWJQNI-OMVDPNNKSA-N

Compound name

2,3-dihydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]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]+	429.28468	209.5
[M+Na]+	451.26662	208.7
[M-H]-	427.27012	203.8
[M+NH4]+	446.31122	217.5
[M+K]+	467.24056	204.0
[M+H-H2O]+	411.27466	203.2
[M+HCOO]-	473.27560	218.5
[M+CH3COO]-	487.29125	218.5
[M+Na-2H]-	449.25207	199.2
[M]+	428.27685	209.9
[M]-	428.27795	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.28468

209.5

[M+Na]+

451.26662

208.7

[M-H]-

427.27012

203.8

[M+NH4]+

446.31122

217.5

[M+K]+

467.24056

204.0

[M+H-H2O]+

411.27466

203.2

[M+HCOO]-

473.27560

218.5

[M+CH3COO]-

487.29125

218.5

[M+Na-2H]-

449.25207

199.2

[M]+

428.27685

209.9

[M]-

428.27795

209.9

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

43042-79-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe