PubChemLite - 1355681-69-4 (C22H40O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCC/C=C/C(=O)O)O)O

InChI

InChI=1S/C22H40O6/c1-17(27-22-20(24)16-19(23)18(2)28-22)14-12-10-8-6-4-3-5-7-9-11-13-15-21(25)26/h13,15,17-20,22-24H,3-12,14,16H2,1-2H3,(H,25,26)/b15-13+/t17-,18+,19-,20-,22-/m1/s1

InChIKey

PHSQDXKUQRUWOG-PXMSNCRXSA-N

Compound name

(E,15R)-15-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexadec-2-enoic acid

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]+	401.28978	203.6
[M+Na]+	423.27172	203.6
[M-H]-	399.27522	201.1
[M+NH4]+	418.31632	211.3
[M+K]+	439.24566	200.8
[M+H-H2O]+	383.27976	196.3
[M+HCOO]-	445.28070	213.6
[M+CH3COO]-	459.29635	219.7
[M+Na-2H]-	421.25717	197.5
[M]+	400.28195	206.1
[M]-	400.28305	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.28978

203.6

[M+Na]+

423.27172

203.6

[M-H]-

399.27522

201.1

[M+NH4]+

418.31632

211.3

[M+K]+

439.24566

200.8

[M+H-H2O]+

383.27976

196.3

[M+HCOO]-

445.28070

213.6

[M+CH3COO]-

459.29635

219.7

[M+Na-2H]-

421.25717

197.5

[M]+

400.28195

206.1

[M]-

400.28305

206.1

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

1355681-69-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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