CID 139591441

Samholide i

Structural Information

Molecular Formula
C76H128O18
SMILES
C[C@@H]1O[C@H](C[C@@H](C1)OC)CC[C@@H]([C@H](O)[C@@H]([C@H]2OC(=O)/C=C/C(=C/CCC[C@H]3O[C@H](C[C@@H]([C@H]([C@H](C[C@H](C[C@H](OC(=O)/C=C/C(=C/CCC[C@H]4O[C@H](C[C@@H]([C@H]([C@H](C[C@H](C2)O)O)C)OC)CC=C4)/C)[C@H]([C@@H](O)[C@H](CC[C@@H]5O[C@H](C[C@H](C5)OC)C)C)C)O)O)C)OC)CC=C3)/C)C)C
InChI
InChI=1S/C76H128O18/c1-47-21-15-17-23-59-25-19-27-61(91-59)45-69(87-13)54(8)68(80)40-58(78)42-72(56(10)76(84)50(4)32-34-64-44-66(86-12)38-52(6)90-64)94-74(82)36-30-48(2)22-16-18-24-60-26-20-28-62(92-60)46-70(88-14)53(7)67(79)39-57(77)41-71(93-73(81)35-29-47)55(9)75(83)49(3)31-33-63-43-65(85-11)37-51(5)89-63/h19-22,25-26,29-30,35-36,49-72,75-80,83-84H,15-18,23-24,27-28,31-34,37-46H2,1-14H3/b35-29+,36-30+,47-21+,48-22+/t49-,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-/m0/s1
InChIKey
YBQSARBLARAWIZ-VYRZQMCSSA-N
Compound name
(1R,5E,7E,11S,13R,15S,16S,17S,19S,23R,27E,29E,33S,35R,37S,38S,39S,41S)-13,15,35,37-tetrahydroxy-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-6,16,28,38-tetramethyl-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

0
References

0
Patents

1328.91 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1329.917276 362.2
[M+Na]+ 1351.899218 362.8
[M-H]- 1327.902724 362.3
[M+NH4]+ 1346.943823 362.2
[M+K]+ 1367.873158 347.7
[M+H-H2O]+ 1311.907260 338.7
[M+HCOO]- 1373.908201 361.2
[M+CH3COO]- 1387.923851 362.0
[M+Na-2H]- 1349.884666 389.8
[M]+ 1328.90945142 381.4
[M]- 1328.91054858 381.4
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.