PubChemLite - [(2s)-1-hydroxy-3-[(5z,8z,11z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenoate (C45H70O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C45H70O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24-25,27-28,30-31,33-34,36,43,46H,3-4,6,8-10,12,14-16,21,23,26,29,32,35,37-42H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t43-/m0/s1

InChIKey

KXRHRVVSQZLFHG-IPXMJLNGSA-N

Compound name

[(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	691.52962	268.5
[M+Na]+	713.51156	277.0
[M-H]-	689.51506	258.3
[M+NH4]+	708.55616	273.2
[M+K]+	729.48550	278.0
[M+H-H2O]+	673.51960	268.1
[M+HCOO]-	735.52054	274.6
[M+CH3COO]-	749.53619	275.0
[M+Na-2H]-	711.49701	252.9
[M]+	690.52179	266.2
[M]-	690.52289	266.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

691.52962

268.5

[M+Na]+

713.51156

277.0

[M-H]-

689.51506

258.3

[M+NH4]+

708.55616

273.2

[M+K]+

729.48550

278.0

[M+H-H2O]+

673.51960

268.1

[M+HCOO]-

735.52054

274.6

[M+CH3COO]-

749.53619

275.0

[M+Na-2H]-

711.49701

252.9

[M]+

690.52179

266.2

[M]-

690.52289

266.2

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

[(2s)-1-hydroxy-3-[(5z,8z,11z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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