CID 131751491

59795-22-1

Structural Information

Molecular Formula
C51H82O23
SMILES
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)OC11CCC(O1)(C)CO
InChI
InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,19-55)74-51)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)66-47-43(39(63)41(30(18-54)69-47)70-44-37(61)35(59)32(56)21(2)65-44)72-46-40(64)42(34(58)29(17-53)68-46)71-45-38(62)36(60)33(57)28(16-52)67-45/h6,20-21,23-47,52-64H,7-19H2,1-5H3
InChIKey
FIGFQPRWCDDAGD-UHFFFAOYSA-N
Compound name
2-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-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

1062.5247 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.5320 317.4
[M+Na]+ 1085.5139 318.3
[M-H]- 1061.5174 315.1
[M+NH4]+ 1080.5585 318.7
[M+K]+ 1101.4879 326.9
[M+H-H2O]+ 1045.5220 319.5
[M+HCOO]- 1107.5229 318.6
[M+CH3COO]- 1121.5386 320.4
[M+Na-2H]- 1083.4994 336.5
[M]+ 1062.5242 318.4
[M]- 1062.5252 318.4
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.