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 357.9
[M+Na]+ 1509.6719 363.2
[M-H]- 1485.6754 359.4
[M+NH4]+ 1504.7165 361.4
[M+K]+ 1525.6459 365.1
[M+H-H2O]+ 1469.6800 369.7
[M+HCOO]- 1531.6809 360.3
[M+CH3COO]- 1545.6966 360.7
[M+Na-2H]- 1507.6574 386.6
[M]+ 1486.6822 363.3
[M]- 1486.6832 363.3
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

patents stripe