PubChemLite - Sucrose, 1-stearate (C30H56O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H56O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)39-20-30(28(38)25(35)22(19-32)41-30)42-29-27(37)26(36)24(34)21(18-31)40-29/h21-22,24-29,31-32,34-38H,2-20H2,1H3/t21-,22-,24-,25-,26+,27-,28+,29-,30+/m1/s1

InChIKey

SZYSLWCAWVWFLT-UTGHZIEOSA-N

Compound name

[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octadecanoate

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]+	609.38448	244.1
[M+Na]+	631.36642	240.2
[M-H]-	607.36992	239.6
[M+NH4]+	626.41102	240.4
[M+K]+	647.34036	239.8
[M+H-H2O]+	591.37446	237.9
[M+HCOO]-	653.37540	261.6
[M+CH3COO]-	667.39105	250.9
[M+Na-2H]-	629.35187	235.4
[M]+	608.37665	250.4
[M]-	608.37775	250.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.38448

244.1

[M+Na]+

631.36642

240.2

[M-H]-

607.36992

239.6

[M+NH4]+

626.41102

240.4

[M+K]+

647.34036

239.8

[M+H-H2O]+

591.37446

237.9

[M+HCOO]-

653.37540

261.6

[M+CH3COO]-

667.39105

250.9

[M+Na-2H]-

629.35187

235.4

[M]+

608.37665

250.4

[M]-

608.37775

250.4

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

Sucrose, 1-stearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe