CID 14393907

Dtxsid301099021

Structural Information

Molecular Formula
C57H92O26
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1
InChI
InChI=1S/C57H92O26/c1-21-9-14-57(73-19-21)22(2)34-30(83-57)16-29-27-8-7-25-15-26(10-12-55(25,5)28(27)11-13-56(29,34)6)76-54-49(82-51-43(68)38(63)35(60)23(3)74-51)46(71)48(32(18-59)78-54)81-52-45(70)41(66)47(24(4)75-52)80-53-44(69)40(65)37(62)33(79-53)20-72-50-42(67)39(64)36(61)31(17-58)77-50/h7,21-24,26-54,58-71H,8-20H2,1-6H3
InChIKey
RARXBXNBVUQZTI-UHFFFAOYSA-N
Compound name
2-[5-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1192.5876 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1193.5949 332.1
[M+Na]+ 1215.5768 333.7
[M-H]- 1191.5803 329.4
[M+NH4]+ 1210.6214 333.7
[M+K]+ 1231.5508 339.2
[M+H-H2O]+ 1175.5849 338.0
[M+HCOO]- 1237.5858 333.3
[M+CH3COO]- 1251.6015 334.7
[M+Na-2H]- 1213.5623 357.1
[M]+ 1192.5871 336.1
[M]- 1192.5881 336.1
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.