CID 443798

Premithramycin a3'

Structural Information

Molecular Formula
C40H50O18
SMILES
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@]23[C@@H](CC4=CC5=CC(=CC(=C5C(=C4C2=O)O)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/C40H50O18/c1-14(41)28-34(47)35(52-6)21-9-19-7-18-8-20(42)10-22(43)29(18)33(46)30(19)38(50)40(21,37(28)49)58-26-12-24(32(45)16(3)54-26)56-25-11-23(31(44)15(2)53-25)57-27-13-39(5,51)36(48)17(4)55-27/h7-8,10,15-17,21,23-27,31-32,35-36,42-46,48-49,51H,9,11-13H2,1-6H3/t15-,16-,17-,21+,23-,24-,25+,26+,27+,31+,32-,35+,36-,39+,40-/m1/s1
InChIKey
AASZIVFAOBUOTM-QGYAIUEGSA-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-12,12a-dihydro-1H-tetracene-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

818.29974 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.30702 273.2
[M+Na]+ 841.28896 276.6
[M-H]- 817.29246 270.0
[M+NH4]+ 836.33356 274.6
[M+K]+ 857.26290 268.8
[M+H-H2O]+ 801.29700 267.7
[M+HCOO]- 863.29794 275.8
[M+CH3COO]- 877.31359 279.0
[M+Na-2H]- 839.27441 298.8
[M]+ 818.29919 283.3
[M]- 818.30029 283.3
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.