CID 85112556

Agaveside f

Structural Information

Molecular Formula
C68H110O35
SMILES
CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)C)OC2C(C(C(C(O2)C)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)OC2C(C(C(CO2)O)O)O)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C68H110O35/c1-22-10-13-68(89-20-22)23(2)38-33(103-68)15-31-29-9-8-27-14-28(11-12-66(27,6)30(29)16-37(73)67(31,38)7)93-62-50(85)45(80)54(35(18-70)95-62)98-63-51(86)46(81)55(36(19-71)96-63)99-65-58(102-59-47(82)41(76)32(72)21-88-59)56(42(77)34(17-69)94-65)100-64-57(101-61-49(84)44(79)40(75)25(4)91-61)52(87)53(26(5)92-64)97-60-48(83)43(78)39(74)24(3)90-60/h22-36,38-65,69-72,74-87H,8-21H2,1-7H3
InChIKey
JNWOJVVOILIUQX-UHFFFAOYSA-N
Compound name
16-[5-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-4-[4-hydroxy-6-methyl-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1486.6827 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1487.6900 367.0
[M+Na]+ 1509.6719 364.6
[M+NH4]+ 1504.7165 366.4
[M+K]+ 1525.6459 367.8
[M-H]- 1485.6754 362.9
[M+Na-2H]- 1507.6574 385.1
[M]+ 1486.6822 366.3
[M]- 1486.6832 366.3
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.