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]+ 1341.6322 346.1
[M+Na]+ 1363.6141 349.0
[M-H]- 1339.6176 345.3
[M+NH4]+ 1358.6587 348.4
[M+K]+ 1379.5881 353.2
[M+H-H2O]+ 1323.6222 355.4
[M+HCOO]- 1385.6231 347.7
[M+CH3COO]- 1399.6388 348.5
[M+Na-2H]- 1361.5996 373.0
[M]+ 1340.6244 349.9
[M]- 1340.6254 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.