CID 72944

Swinholide a

Structural Information

Molecular Formula
C78H132O20
SMILES
C[C@H]1C[C@H](C[C@@H](O1)CC[C@H](C)[C@@H]([C@H](C)[C@@H]2[C@H]([C@@H](C[C@@H]([C@@H]([C@H](C[C@@H]3CC=C[C@H](O3)C[C@H](CC=C(C=CC(=O)O[C@@H](C([C@@H](C[C@@H]([C@@H]([C@H](C[C@@H]4CC=C[C@H](O4)C[C@H](CC=C(C=CC(=O)O2)C)O)OC)C)O)O)C)[C@@H](C)[C@H]([C@@H](C)CC[C@H]5C[C@@H](C[C@@H](O5)C)OC)O)C)O)OC)C)O)O)C)O)OC
InChI
InChI=1S/C78H132O20/c1-45-23-29-57(79)37-59-19-17-21-61(95-59)41-71(91-15)52(8)68(82)44-70(84)54(10)78(56(12)76(88)48(4)28-32-64-40-66(90-14)36-50(6)94-64)98-74(86)34-26-46(2)24-30-58(80)38-60-20-18-22-62(96-60)42-72(92-16)51(7)67(81)43-69(83)53(9)77(97-73(85)33-25-45)55(11)75(87)47(3)27-31-63-39-65(89-13)35-49(5)93-63/h17-20,23-26,33-34,47-72,75-84,87-88H,21-22,27-32,35-44H2,1-16H3/t47-,48-,49-,50-,51-,52-,53-,54?,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67-,68-,69+,70+,71-,72-,75-,76-,77-,78-/m0/s1
InChIKey
RJVBVECTCMRNFG-MEEZAIFGSA-N
Compound name
(1R,3S,11S,12S,13R,15S,16S,17S,19S,23R,25S,33S,35R,37S,38S,39S,41S)-3,13,15,25,35,37-hexahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

35
References

4233
Patents

1388.9312 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1389.9385 393.0
[M+Na]+ 1411.9204 393.3
[M+NH4]+ 1406.9650 394.0
[M+K]+ 1427.8944 396.9
[M-H]- 1387.9239 390.1
[M+Na-2H]- 1409.9059 414.1
[M]+ 1388.9307 394.0
[M]- 1388.9317 394.0
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.