CID 467513

Refchem:990361

Structural Information

Molecular Formula
C36H62O70S13
SMILES
C(C1C(C(C(C(O1)O)O)OS(=O)(=O)O)OC2C(C(C(C(O2)COS(=O)(=O)O)OC3C(C(C(C(O3)COS(=O)(=O)O)OC4C(C(C(C(O4)COS(=O)(=O)O)OC5C(C(C(C(O5)COS(=O)(=O)O)OC6C(C(C(C(O6)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C36H62O70S13/c37-13-19(7(1-83-107(44,45)46)93-35(29(13)105-118(77,78)79)98-21-9(3-85-109(50,51)52)89-31(43)15(39)25(21)101-114(65,66)67)96-33-17(41)27(103-116(71,72)73)23(11(91-33)5-87-111(56,57)58)99-36-30(106-119(80,81)82)14(38)20(8(94-36)2-84-108(47,48)49)95-32-16(40)26(102-115(68,69)70)22(10(90-32)4-86-110(53,54)55)97-34-18(42)28(104-117(74,75)76)24(100-113(62,63)64)12(92-34)6-88-112(59,60)61/h7-43H,1-6H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)
InChIKey
QNDJNXMICKEJLE-UHFFFAOYSA-N
Compound name
[2,3-dihydroxy-5-[4-hydroxy-5-[3-hydroxy-5-[4-hydroxy-5-[3-hydroxy-5-[3-hydroxy-4,5-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2029.7661 Da
Monoisotopic Mass

-18.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2030.7734 291.9
[M+Na]+ 2052.7553 296.8
[M-H]- 2028.7588 297.3
[M+NH4]+ 2047.7999 294.9
[M+K]+ 2068.7293 292.5
[M+H-H2O]+ 2012.7634 294.5
[M+HCOO]- 2074.7643 295.2
[M+CH3COO]- 2088.7800 295.9
[M+Na-2H]- 2050.7408 303.6
[M]+ 2029.7656 294.5
[M]- 2029.7666 294.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.