PubChemLite - Triglucopyranose deriv. (C39H54O25S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1[C@H]([C@H](C([C@@H](O1)OCC2[C@H]([C@H](C([C@H](O2)OC)OC(=O)C)OC(=O)C)OC(=O)C)S[C@H]3C([C@@H]([C@@H](C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C39H54O25S/c1-15(40)51-12-25-30(56-19(5)44)33(59-22(8)47)36(65-39-35(61-24(10)49)32(58-21(7)46)29(55-18(4)43)27(64-39)13-52-16(2)41)38(63-25)53-14-26-28(54-17(3)42)31(57-20(6)45)34(60-23(9)48)37(50-11)62-26/h25-39H,12-14H2,1-11H3/t25?,26?,27?,28-,29-,30-,31-,32-,33-,34?,35?,36?,37+,38-,39+/m1/s1

InChIKey

VZDGSLBFCGYEDQ-TXPHXRHESA-N

Compound name

[(3R,4R,6R)-3,4-diacetyloxy-5-[(2S,4R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-6-[[(3R,4R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate

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]+	955.27478	281.1
[M+Na]+	977.25672	277.6
[M-H]-	953.26022	285.3
[M+NH4]+	972.30132	281.9
[M+K]+	993.23066	266.8
[M+H-H2O]+	937.26476	272.9
[M+HCOO]-	999.26570	282.9
[M+CH3COO]-	1013.2814	323.8
[M+Na-2H]-	975.24217	310.4
[M]+	954.26695	294.5
[M]-	954.26805	294.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

955.27478

281.1

[M+Na]+

977.25672

277.6

[M-H]-

953.26022

285.3

[M+NH4]+

972.30132

281.9

[M+K]+

993.23066

266.8

[M+H-H2O]+

937.26476

272.9

[M+HCOO]-

999.26570

282.9

[M+CH3COO]-

1013.2814

323.8

[M+Na-2H]-

975.24217

310.4

[M]+

954.26695

294.5

[M]-

954.26805

294.5

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

Triglucopyranose deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe