PubChemLite - 39300-95-3 (C28H52O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(32)38-26-23(34)20(17-30)39-28(26,18-31)40-27-25(36)24(35)22(33)19(16-29)37-27/h19-20,22-27,29-31,33-36H,2-18H2,1H3/t19-,20-,22-,23-,24+,25-,26+,27-,28+/m1/s1

InChIKey

ODCGMAWJSFNWJQ-ZRVLSRDKSA-N

Compound name

[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] hexadecanoate

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]+	581.35318	236.3
[M+Na]+	603.33512	233.3
[M-H]-	579.33862	232.2
[M+NH4]+	598.37972	233.5
[M+K]+	619.30906	233.1
[M+H-H2O]+	563.34316	230.3
[M+HCOO]-	625.34410	237.9
[M+CH3COO]-	639.35975	245.4
[M+Na-2H]-	601.32057	228.4
[M]+	580.34535	241.9
[M]-	580.34645	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.35318

236.3

[M+Na]+

603.33512

233.3

[M-H]-

579.33862

232.2

[M+NH4]+

598.37972

233.5

[M+K]+

619.30906

233.1

[M+H-H2O]+

563.34316

230.3

[M+HCOO]-

625.34410

237.9

[M+CH3COO]-

639.35975

245.4

[M+Na-2H]-

601.32057

228.4

[M]+

580.34535

241.9

[M]-

580.34645

241.9

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

39300-95-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe