PubChemLite - Laminaran (C18H32O16)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O

InChI

InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16?,17?,18?/m1/s1

InChIKey

DBTMGCOVALSLOR-VPNXCSTESA-N

Compound name

(3R,4S,5R,6R)-4-[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol

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]+	505.17632	211.7
[M+Na]+	527.15826	210.9
[M-H]-	503.16176	203.0
[M+NH4]+	522.20286	210.4
[M+K]+	543.13220	212.0
[M+H-H2O]+	487.16630	205.8
[M+HCOO]-	549.16724	212.9
[M+CH3COO]-	563.18289	217.6
[M+Na-2H]-	525.14371	235.1
[M]+	504.16849	206.6
[M]-	504.16959	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.17632

211.7

[M+Na]+

527.15826

210.9

[M-H]-

503.16176

203.0

[M+NH4]+

522.20286

210.4

[M+K]+

543.13220

212.0

[M+H-H2O]+

487.16630

205.8

[M+HCOO]-

549.16724

212.9

[M+CH3COO]-

563.18289

217.6

[M+Na-2H]-

525.14371

235.1

[M]+

504.16849

206.6

[M]-

504.16959

206.6

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

Laminaran

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe