PubChemLite - 68130-14-3 (C36H63O29P)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)OC(=O)C)O)O)O)OP(=O)(O)OC5C(OC(C(C5O)O)OC)CO

InChI

InChI=1S/C36H63O29P/c1-11-26(64-66(50,51)65-31-16(9-40)58-33(54-5)21(45)20(31)44)24(48)29(15(8-39)56-11)62-35-23(47)19(43)30(63-36-32(57-12(2)41)25(49)28(53-4)14(7-38)60-36)17(61-35)10-55-34-22(46)18(42)27(52-3)13(6-37)59-34/h11,13-40,42-49H,6-10H2,1-5H3,(H,50,51)

InChIKey

HLYBYKZKEKHGKK-UHFFFAOYSA-N

Compound name

[2-[6-[5-[[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] 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]+	991.32658	296.0
[M+Na]+	1013.3085	294.1
[M-H]-	989.31202	294.7
[M+NH4]+	1008.3531	295.7
[M+K]+	1029.2825	292.9
[M+H-H2O]+	973.31656	297.6
[M+HCOO]-	1035.3175	296.4
[M+CH3COO]-	1049.3332	299.0
[M+Na-2H]-	1011.2940	323.9
[M]+	990.31875	287.8
[M]-	990.31985	287.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

991.32658

296.0

[M+Na]+

1013.3085

294.1

[M-H]-

989.31202

294.7

[M+NH4]+

1008.3531

295.7

[M+K]+

1029.2825

292.9

[M+H-H2O]+

973.31656

297.6

[M+HCOO]-

1035.3175

296.4

[M+CH3COO]-

1049.3332

299.0

[M+Na-2H]-

1011.2940

323.9

[M]+

990.31875

287.8

[M]-

990.31985

287.8

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

68130-14-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe