L3l3xyp7mp (C18H32O16)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-/m0/s1

InChIKey

FZWBNHMXJMCXLU-BLAUPYHCSA-N

Compound name

(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal

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]+	505.176316	209.8
[M+Na]+	527.158258	208.2
[M-H]-	503.161764	204.4
[M+NH4]+	522.202863	209.0
[M+K]+	543.132198	207.5
[M+H-H2O]+	487.166300	199.7
[M+HCOO]-	549.167241	211.5
[M+CH3COO]-	563.182891	230.5
[M+Na-2H]-	525.143706	233.5
[M]+	504.16849142	210.7
[M]-	504.16958858	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.176316

209.8

[M+Na]+

527.158258

208.2

[M-H]-

503.161764

204.4

[M+NH4]+

522.202863

209.0

[M+K]+

543.132198

207.5

[M+H-H2O]+

487.166300

199.7

[M+HCOO]-

549.167241

211.5

[M+CH3COO]-

563.182891

230.5

[M+Na-2H]-

525.143706

233.5

[M]+

504.16849142

210.7

[M]-

504.16958858

210.7

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

L3l3xyp7mp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe