PubChemLite - Alpha-d-glucopyranoside, beta-d-fructofuranosyl, diacetate hexakis(2-methylpropanoate) (C40H62O19)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H62O19/c1-18(2)33(43)51-17-40(32(57-38(48)23(11)12)29(54-35(45)20(5)6)27(58-40)16-50-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1

InChIKey

ZNEBZIJCDDCNRC-SWTLDUCYSA-N

Compound name

[(2S,3S,4R,5R)-5-(acetyloxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

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]+	847.39583	257.6
[M+Na]+	869.37777	255.3
[M-H]-	845.38127	265.5
[M+NH4]+	864.42237	259.9
[M+K]+	885.35171	245.3
[M+H-H2O]+	829.38581	244.5
[M+HCOO]-	891.38675	261.2
[M+CH3COO]-	905.40240	306.3
[M+Na-2H]-	867.36322	286.7
[M]+	846.38800	279.0
[M]-	846.38910	279.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

847.39583

257.6

[M+Na]+

869.37777

255.3

[M-H]-

845.38127

265.5

[M+NH4]+

864.42237

259.9

[M+K]+

885.35171

245.3

[M+H-H2O]+

829.38581

244.5

[M+HCOO]-

891.38675

261.2

[M+CH3COO]-

905.40240

306.3

[M+Na-2H]-

867.36322

286.7

[M]+

846.38800

279.0

[M]-

846.38910

279.0

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

Alpha-d-glucopyranoside, beta-d-fructofuranosyl, diacetate hexakis(2-methylpropanoate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe