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]+ 1329.9173 362.2
[M+Na]+ 1351.8992 362.8
[M-H]- 1327.9027 362.3
[M+NH4]+ 1346.9438 362.2
[M+K]+ 1367.8732 347.7
[M+H-H2O]+ 1311.9073 338.7
[M+HCOO]- 1373.9082 361.2
[M+CH3COO]- 1387.9239 362.0
[M+Na-2H]- 1349.8847 389.8
[M]+ 1328.9095 381.4
[M]- 1328.9105 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.