PubChemLite - 1355682-58-4 (C21H40O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCC[C@H](CC(=O)O)O)O)O

InChI

InChI=1S/C21H40O7/c1-15(27-21-19(24)14-18(23)16(2)28-21)11-9-7-5-3-4-6-8-10-12-17(22)13-20(25)26/h15-19,21-24H,3-14H2,1-2H3,(H,25,26)/t15-,16+,17-,18-,19-,21-/m1/s1

InChIKey

WDFCEBWMCPQIFZ-XBIRKDKFSA-N

Compound name

(3R,14R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxypentadecanoic 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]+	405.28468	203.0
[M+Na]+	427.26662	202.1
[M-H]-	403.27012	199.2
[M+NH4]+	422.31122	209.6
[M+K]+	443.24056	200.7
[M+H-H2O]+	387.27466	195.8
[M+HCOO]-	449.27560	210.8
[M+CH3COO]-	463.29125	219.1
[M+Na-2H]-	425.25207	195.9
[M]+	404.27685	204.9
[M]-	404.27795	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.28468

203.0

[M+Na]+

427.26662

202.1

[M-H]-

403.27012

199.2

[M+NH4]+

422.31122

209.6

[M+K]+

443.24056

200.7

[M+H-H2O]+

387.27466

195.8

[M+HCOO]-

449.27560

210.8

[M+CH3COO]-

463.29125

219.1

[M+Na-2H]-

425.25207

195.9

[M]+

404.27685

204.9

[M]-

404.27795

204.9

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

1355682-58-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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