CID 467516

Refchem:943628

Structural Information

Molecular Formula
C30H52O74S16
SMILES
C(C1C(C(C(C(O1)O)OS(=O)(=O)O)OC2C(C(C(C(O2)COS(=O)(=O)O)OS(=O)(=O)O)OC3C(C(C(C(O3)COS(=O)(=O)O)OS(=O)(=O)O)OC4C(C(C(C(O4)COS(=O)(=O)O)OS(=O)(=O)O)OC5C(C(C(C(O5)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C30H52O74S16/c31-26-21(100-116(65,66)67)16(11(94-110(47,48)49)6(85-26)1-80-105(32,33)34)90-27-22(101-117(68,69)70)17(12(95-111(50,51)52)7(86-27)2-81-106(35,36)37)91-28-23(102-118(71,72)73)18(13(96-112(53,54)55)8(87-28)3-82-107(38,39)40)92-29-24(103-119(74,75)76)19(14(97-113(56,57)58)9(88-29)4-83-108(41,42)43)93-30-25(104-120(77,78)79)20(99-115(62,63)64)15(98-114(59,60)61)10(89-30)5-84-109(44,45)46/h6-31H,1-5H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(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)
InChIKey
NBFNCBQHIPFNTC-UHFFFAOYSA-N
Compound name
[4-[4-[4-[3,5-disulfooxy-6-(sulfooxymethyl)-4-[3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-hydroxy-3,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2107.5837 Da
Monoisotopic Mass

-17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2108.5910 291.5
[M+Na]+ 2130.5729 294.1
[M-H]- 2106.5764 294.2
[M+NH4]+ 2125.6175 293.1
[M+K]+ 2146.5469 292.0
[M+H-H2O]+ 2090.5810 292.9
[M+HCOO]- 2152.5819 293.5
[M+CH3COO]- 2166.5976 294.0
[M+Na-2H]- 2128.5584 298.2
[M]+ 2107.5832 293.2
[M]- 2107.5842 293.2
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.