CID 24847848

53124-00-8

Structural Information

Molecular Formula
C44H79O35P
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)OCCC(O)OC5C(OC(C(C5O)O)OC)CO)O)O)O)OP(=O)(O)OC6C(OC(C(C6O)O)OC)CO
InChI
InChI=1S/C44H79O35P/c1-14-32(78-80(61,62)79-38-19(12-49)71-41(66-5)27(56)25(38)54)30(59)36(17(10-47)69-14)76-43-29(58)24(53)37(20(74-43)13-68-42-28(57)22(51)33(63-2)15(8-45)72-42)77-44-39(31(60)34(64-3)16(9-46)73-44)67-7-6-21(50)75-35-18(11-48)70-40(65-4)26(55)23(35)52/h14-60H,6-13H2,1-5H3,(H,61,62)
InChIKey
DVROLKBAWTYHHD-UHFFFAOYSA-N
Compound name
[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] [5-[5-[3-[3-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3-hydroxypropoxy]-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

3464
Patents

1198.414 Da
Monoisotopic Mass

-12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1199.4213 321.9
[M+Na]+ 1221.4032 321.5
[M+NH4]+ 1216.4478 322.3
[M+K]+ 1237.3772 325.9
[M-H]- 1197.4067 317.4
[M+Na-2H]- 1219.3887 345.5
[M]+ 1198.4135 321.5
[M]- 1198.4145 321.5
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

patents stripe