CID 54702959

Sf2575

Structural Information

Molecular Formula
C40H43NO15
SMILES
C/C=C(\C)/C(=O)OC1C(OC(CC1O)C2=C(C3=C(C=C2)C(C4CC5C(C(=O)C(=C(C5(C(=O)C4=C3O)OC)O)C(=O)N)OC(=O)C6=CC=CC=C6O)(C)OC)O)C
InChI
InChI=1S/C40H43NO15/c1-7-16(2)37(50)55-32-17(3)54-25(15-24(32)43)19-12-13-20-26(29(19)44)30(45)27-21(39(20,4)52-5)14-22-33(56-38(51)18-10-8-9-11-23(18)42)31(46)28(36(41)49)35(48)40(22,53-6)34(27)47/h7-13,17,21-22,24-25,32-33,42-45,48H,14-15H2,1-6H3,(H2,41,49)/b16-7+
InChIKey
WYRYRHFKSQKGHJ-FRKPEAEDSA-N
Compound name
[3-carbamoyl-4,6,7-trihydroxy-8-[4-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]-4a,11-dimethoxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl] 2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

4
Patents

777.26324 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.27052 266.1
[M+Na]+ 800.25246 270.8
[M-H]- 776.25596 266.6
[M+NH4]+ 795.29706 268.6
[M+K]+ 816.22640 259.3
[M+H-H2O]+ 760.26050 253.4
[M+HCOO]- 822.26144 269.9
[M+CH3COO]- 836.27709 273.2
[M+Na-2H]- 798.23791 292.1
[M]+ 777.26269 285.6
[M]- 777.26379 285.6
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