CID 127271

Saquayamycin

Structural Information

Molecular Formula
C43H48O16
SMILES
CC1C(CCC(O1)OC2(CC(=O)C3(C4=C(C=CC3(C2)O)C(=O)C5=C(C4=O)C=CC(=C5O)C6CC(C(C(O6)C)OC7C=CC(=O)C(O7)C)O)O)C)OC8C=CC(=O)C(O8)C
InChI
InChI=1S/C43H48O16/c1-19-26(44)8-11-32(54-19)57-29-10-13-34(56-21(29)3)59-41(5)17-31(47)43(52)36-25(14-15-42(43,51)18-41)38(49)35-24(39(36)50)7-6-23(37(35)48)30-16-28(46)40(22(4)53-30)58-33-12-9-27(45)20(2)55-33/h6-9,11-12,14-15,19-22,28-30,32-34,40,46,48,51-52H,10,13,16-18H2,1-5H3
InChIKey
PSCPFFPJZFSAMI-UHFFFAOYSA-N
Compound name
4a,8,12b-trihydroxy-9-[4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-methyl-3-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

18
Patents

820.29425 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.30153 277.4
[M+Na]+ 843.28347 280.4
[M-H]- 819.28697 274.0
[M+NH4]+ 838.32807 278.5
[M+K]+ 859.25741 271.5
[M+H-H2O]+ 803.29151 271.7
[M+HCOO]- 865.29245 279.8
[M+CH3COO]- 879.30810 282.8
[M+Na-2H]- 841.26892 301.6
[M]+ 820.29370 288.6
[M]- 820.29480 288.6
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.