CID 6436198

Papulacandin b

Structural Information

Molecular Formula
C47H64O17
SMILES
CCC(C)CC/C=C/C=C(\C)/C(C/C=C/C=C/C(=O)O[C@H]1[C@@H]([C@H](O[C@]2([C@@H]1O)C3=C(CO2)C=C(C=C3O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)/C=C/C=C/C=C/C(CC)O)O)O)O)O
InChI
InChI=1S/C47H64O17/c1-5-28(3)17-11-9-12-18-29(4)33(51)20-14-10-16-22-38(54)62-44-43(35(25-48)64-47(45(44)58)39-30(26-60-47)23-32(50)24-34(39)52)63-46-42(57)41(56)40(55)36(61-46)27-59-37(53)21-15-8-7-13-19-31(49)6-2/h7-10,12-16,18-19,21-24,28,31,33,35-36,40-46,48-52,55-58H,5-6,11,17,20,25-27H2,1-4H3/b8-7+,12-9+,14-10+,19-13+,21-15+,22-16+,29-18+/t28?,31?,33?,35-,36-,40+,41+,42-,43-,44+,45-,46+,47+/m1/s1
InChIKey
UJLFRJFJTPPIOK-DOERTBJDSA-N
Compound name
[(3S,3'R,4'R,5'R,6'R)-3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2E,4E,6E)-8-hydroxydeca-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

36
References

1
Patents

900.41437 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.42165 285.7
[M+Na]+ 923.40359 287.2
[M+NH4]+ 918.44819 287.0
[M+K]+ 939.37753 288.4
[M-H]- 899.40709 281.1
[M+Na-2H]- 921.38904 304.4
[M]+ 900.41382 285.6
[M]- 900.41492 285.6
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