CID 457399

Sch 47554

Structural Information

Molecular Formula
C37H38O13
SMILES
CC1C(CCC(O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=C[C@]5([C@@]4(C(=O)C[C@](C5)(C)OC6C=CC(=O)C(O6)C)O)O)O)OC7C=CC(=O)C(O7)C
InChI
InChI=1S/C37H38O13/c1-17-23(38)7-11-28(47-17)49-25-9-10-26(46-19(25)3)20-5-6-21-30(32(20)41)33(42)22-13-14-36(44)16-35(4,50-29-12-8-24(39)18(2)48-29)15-27(40)37(36,45)31(22)34(21)43/h5-8,11-14,17-19,25-26,28-29,41,44-45H,9-10,15-16H2,1-4H3/t17?,18?,19?,25?,26?,28?,29?,35-,36-,37-/m0/s1
InChIKey
FPIKGAFXXMSOSP-LAIUBXKZSA-N
Compound name
(3R,4aR,12bS)-4a,8,12b-trihydroxy-3-methyl-9-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]-3-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

690.23126 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.23854 254.2
[M+Na]+ 713.22048 258.2
[M-H]- 689.22398 250.9
[M+NH4]+ 708.26508 255.5
[M+K]+ 729.19442 248.3
[M+H-H2O]+ 673.22852 245.9
[M+HCOO]- 735.22946 257.3
[M+CH3COO]- 749.24511 260.9
[M+Na-2H]- 711.20593 276.7
[M]+ 690.23071 265.0
[M]- 690.23181 265.0
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.