CID 53297401

3a-deolivosylpremithramycin b

Structural Information

Molecular Formula
C47H62O21
SMILES
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C)O)O)C(=O)[C@]5([C@@H](C4)[C@@H](C(=O)C(=C5O)C(=O)C)OC)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O)(C)O)O)O
InChI
InChI=1S/C47H62O21/c1-16-26(65-29-12-25(49)37(51)18(3)61-29)11-23-9-22-10-24-42(60-8)41(55)33(17(2)48)44(57)47(24,45(58)35(22)40(54)34(23)36(16)50)68-31-14-28(39(53)20(5)63-31)66-30-13-27(38(52)19(4)62-30)67-32-15-46(7,59)43(56)21(6)64-32/h9,11,18-21,24-25,27-32,37-39,42-43,49-54,56-57,59H,10,12-15H2,1-8H3/t18-,19-,20-,21-,24+,25-,27-,28-,29+,30+,31+,32+,37-,38+,39-,42+,43-,46+,47-/m1/s1
InChIKey
IPNUIVZIOFPGDN-PRUFDSPOSA-N
Compound name
(1S,4aR,12aS)-3-acetyl-4a-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-9-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

962.37836 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.38564 297.3
[M+Na]+ 985.36758 296.0
[M+NH4]+ 980.41218 297.1
[M+K]+ 1001.3415 304.5
[M-H]- 961.37108 292.0
[M+Na-2H]- 983.35303 320.3
[M]+ 962.37781 295.9
[M]- 962.37891 295.9
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.