CID 73618

Antibiotic a 32y2

Structural Information

Molecular Formula
C43H56O17
SMILES
C[C@H]1[C@H](CC[C@@H](O1)O[C@]23C(=O)C[C@@](C[C@]2(C=CC4=C3C(=O)C5=C(C4=O)C(=C(C=C5)[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O)O)O)(C)O)O
InChI
InChI=1S/C43H56O17/c1-18-25(44)8-10-32(55-18)60-43-30(46)16-41(5,52)17-42(43,53)13-12-24-35(43)40(51)23-7-6-22(38(49)34(23)39(24)50)28-15-29(37(48)21(4)54-28)59-31-11-9-27(19(2)56-31)58-33-14-26(45)36(47)20(3)57-33/h6-7,12-13,18-21,25-29,31-33,36-37,44-45,47-49,52-53H,8-11,14-17H2,1-5H3/t18-,19-,20+,21+,25-,26+,27-,28+,29+,31-,32-,33-,36+,37+,41+,42-,43-/m0/s1
InChIKey
FJSYXNOFZQFOAN-ZTSZIRTFSA-N
Compound name
(3S,4aR,12bS)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

844.35175 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.35903 281.2
[M+Na]+ 867.34097 283.5
[M-H]- 843.34447 276.4
[M+NH4]+ 862.38557 281.8
[M+K]+ 883.31491 276.8
[M+H-H2O]+ 827.34901 276.4
[M+HCOO]- 889.34995 283.0
[M+CH3COO]- 903.36560 285.9
[M+Na-2H]- 865.32642 306.6
[M]+ 844.35120 289.4
[M]- 844.35230 289.4
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.