PubChemLite - Agar (C14H24O9)

Structural Information

Molecular Formula

SMILES

CC1[C@H]([C@H]2C(C(O1)CO2)OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OC)O)O

InChI

InChI=1S/C14H24O9/c1-5-8(16)13-11(7(21-5)4-20-13)23-14-10(18)12(19-2)9(17)6(3-15)22-14/h5-18H,3-4H2,1-2H3/t5?,6-,7?,8-,9+,10-,11?,12+,13+,14?/m1/s1

InChIKey

GYYDPBCUIJTIBM-DYOGSRDZSA-N

Compound name

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(4R,5S)-4-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methoxyoxane-3,5-diol

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]+	337.14931	173.7
[M+Na]+	359.13125	178.4
[M-H]-	335.13475	176.1
[M+NH4]+	354.17585	184.4
[M+K]+	375.10519	180.1
[M+H-H2O]+	319.13929	169.4
[M+HCOO]-	381.14023	180.7
[M+CH3COO]-	395.15588	204.6
[M+Na-2H]-	357.11670	174.0
[M]+	336.14148	175.4
[M]-	336.14258	175.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.14931

173.7

[M+Na]+

359.13125

178.4

[M-H]-

335.13475

176.1

[M+NH4]+

354.17585

184.4

[M+K]+

375.10519

180.1

[M+H-H2O]+

319.13929

169.4

[M+HCOO]-

381.14023

180.7

[M+CH3COO]-

395.15588

204.6

[M+Na-2H]-

357.11670

174.0

[M]+

336.14148

175.4

[M]-

336.14258

175.4

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

Agar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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