PubChemLite - 33854-16-9 (C21H36O5)

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)OC)O)O)O

InChI

InChI=1S/C21H36O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-20,22-24H,3-4,6-7,9-12,15H2,1-2H3/b8-5-,14-13+/t16-,17+,18+,19-,20+/m0/s1

InChIKey

PJDMFGSFLLCCAO-NVRZHKMMSA-N

Compound name

methyl (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]+	369.26358	195.6
[M+Na]+	391.24552	199.6
[M+NH4]+	386.29012	198.2
[M+K]+	407.21946	196.9
[M-H]-	367.24902	191.8
[M+Na-2H]-	389.23097	191.6
[M]+	368.25575	194.2
[M]-	368.25685	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.26358

195.6

[M+Na]+

391.24552

199.6

[M+NH4]+

386.29012

198.2

[M+K]+

407.21946

196.9

[M-H]-

367.24902

191.8

[M+Na-2H]-

389.23097

191.6

[M]+

368.25575

194.2

[M]-

368.25685

194.2

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

33854-16-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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