PubChemLite - 1355683-59-8 (C24H44O11)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O

InChI

InChI=1S/C24H44O11/c1-14(32-23-17(27)12-16(26)15(2)33-23)10-8-6-4-3-5-7-9-11-19(28)35-24-22(31)21(30)20(29)18(13-25)34-24/h14-18,20-27,29-31H,3-13H2,1-2H3/t14-,15+,16-,17-,18-,20-,21+,22-,23-,24+/m1/s1

InChIKey

VJWJXLJAPFOFKF-QENFJQAJSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodecanoate

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]+	509.29564	222.6
[M+Na]+	531.27758	220.4
[M-H]-	507.28108	220.1
[M+NH4]+	526.32218	222.2
[M+K]+	547.25152	221.3
[M+H-H2O]+	491.28562	214.5
[M+HCOO]-	553.28656	223.9
[M+CH3COO]-	567.30221	236.2
[M+Na-2H]-	529.26303	213.8
[M]+	508.28781	224.1
[M]-	508.28891	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.29564

222.6

[M+Na]+

531.27758

220.4

[M-H]-

507.28108

220.1

[M+NH4]+

526.32218

222.2

[M+K]+

547.25152

221.3

[M+H-H2O]+

491.28562

214.5

[M+HCOO]-

553.28656

223.9

[M+CH3COO]-

567.30221

236.2

[M+Na-2H]-

529.26303

213.8

[M]+

508.28781

224.1

[M]-

508.28891

224.1

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

1355683-59-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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