CID 443799

Premithramycin a3

Structural Information

Molecular Formula
C41H52O18
SMILES
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@]23[C@@H](CC4=C(C2=O)C(=C5C(=C4)C=C(C(=C5O)C)O)O)[C@@H](C(=O)C(=C3O)C(=O)C)OC)O[C@H]6C[C@H]([C@H]([C@H](O6)C)O)O[C@H]7C[C@]([C@@H]([C@H](O7)C)O)(C)O)O
InChI
InChI=1S/C41H52O18/c1-14-22(43)10-20-8-19-9-21-36(53-7)35(48)28(15(2)42)38(50)41(21,39(51)30(19)34(47)29(20)31(14)44)59-26-12-24(33(46)17(4)55-26)57-25-11-23(32(45)16(3)54-25)58-27-13-40(6,52)37(49)18(5)56-27/h8,10,16-18,21,23-27,32-33,36-37,43-47,49-50,52H,9,11-13H2,1-7H3/t16-,17-,18-,21+,23-,24-,25+,26+,27+,32+,33-,36+,37-,40+,41-/m1/s1
InChIKey
NVPFAZNHCJWHCL-JUEXJKKASA-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-4,6,7,9-tetrahydroxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

832.31537 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.32265 275.6
[M+Na]+ 855.30459 279.4
[M-H]- 831.30809 272.8
[M+NH4]+ 850.34919 277.2
[M+K]+ 871.27853 271.0
[M+H-H2O]+ 815.31263 270.6
[M+HCOO]- 877.31357 278.4
[M+CH3COO]- 891.32922 281.5
[M+Na-2H]- 853.29004 301.9
[M]+ 832.31482 286.4
[M]- 832.31592 286.4
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

patents stripe