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 298.3
[M+Na]+ 985.36758 301.7
[M-H]- 961.37108 296.0
[M+NH4]+ 980.41218 300.0
[M+K]+ 1001.3415 293.9
[M+H-H2O]+ 945.37562 296.2
[M+HCOO]- 1007.3766 300.7
[M+CH3COO]- 1021.3922 303.2
[M+Na-2H]- 983.35303 326.5
[M]+ 962.37781 309.4
[M]- 962.37891 309.4
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.