PubChemLite - Glas#1 (C19H34O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H34O11/c1-9(27-18-12(22)7-11(21)10(2)28-18)5-3-4-6-14(23)30-19-17(26)16(25)15(24)13(8-20)29-19/h9-13,15-22,24-26H,3-8H2,1-2H3/t9-,10+,11-,12-,13-,15-,16+,17-,18-,19+/m1/s1

InChIKey

MVQVASRYTUDSCI-POLQEPQQSA-N

Compound name

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

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]+	439.21738	201.4
[M+Na]+	461.19932	201.6
[M-H]-	437.20282	200.0
[M+NH4]+	456.24392	204.0
[M+K]+	477.17326	203.3
[M+H-H2O]+	421.20736	194.2
[M+HCOO]-	483.20830	204.5
[M+CH3COO]-	497.22395	221.9
[M+Na-2H]-	459.18477	194.9
[M]+	438.20955	201.4
[M]-	438.21065	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.21738

201.4

[M+Na]+

461.19932

201.6

[M-H]-

437.20282

200.0

[M+NH4]+

456.24392

204.0

[M+K]+

477.17326

203.3

[M+H-H2O]+

421.20736

194.2

[M+HCOO]-

483.20830

204.5

[M+CH3COO]-

497.22395

221.9

[M+Na-2H]-

459.18477

194.9

[M]+

438.20955

201.4

[M]-

438.21065

201.4

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

Glas#1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe