CID 3041803

Ac1mibzz

Structural Information

Molecular Formula
C62H100O31
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(CO2)O)O)O)OC2C(C(C(C(O2)C)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C62H100O31/c1-21-9-12-62(81-19-21)22(2)36-31(93-62)14-29-27-8-7-25-13-26(10-11-60(25,5)28(27)15-35(67)61(29,36)6)84-56-46(77)42(73)49(33(17-64)86-56)88-57-47(78)43(74)50(34(18-65)87-57)89-59-53(52(40(71)32(16-63)85-59)91-54-44(75)39(70)30(66)20-80-54)92-58-48(79)51(38(69)24(4)83-58)90-55-45(76)41(72)37(68)23(3)82-55/h21-34,36-59,63-66,68-79H,7-20H2,1-6H3
InChIKey
LFLNXTMOXMFOAL-UHFFFAOYSA-N
Compound name
16-[5-[5-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-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

1340.6249 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1341.632176 346.1
[M+Na]+ 1363.614118 349.0
[M-H]- 1339.617624 345.3
[M+NH4]+ 1358.658723 348.4
[M+K]+ 1379.588058 353.2
[M+H-H2O]+ 1323.622160 355.4
[M+HCOO]- 1385.623101 347.7
[M+CH3COO]- 1399.638751 348.5
[M+Na-2H]- 1361.599566 373.0
[M]+ 1340.62435142 349.9
[M]- 1340.62544858 349.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.