CID 5465458

Kuwanon h hepta-acetate

Structural Information

Molecular Formula
C59H58O18
SMILES
CC1=CC(C(C(C1)C2=C(C=C(C=C2)OC(=O)C)OC(=O)C)C(=O)C3=C(C(=C(C=C3)OC(=O)C)CC=C(C)C)OC(=O)C)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)OC(=O)C)OC(=O)C)O)OC(=O)C
InChI
InChI=1S/C59H58O18/c1-28(2)13-17-41-48(72-33(8)62)22-21-44(57(41)76-37(12)66)55(68)52-45(40-19-15-38(70-31(6)60)25-49(40)73-34(9)63)23-30(5)24-46(52)53-51(75-36(11)65)27-47(67)54-56(69)43(18-14-29(3)4)58(77-59(53)54)42-20-16-39(71-32(7)61)26-50(42)74-35(10)64/h13-16,19-22,24-27,45-46,52,67H,17-18,23H2,1-12H3
InChIKey
VGVHMZUXJDJTHV-UHFFFAOYSA-N
Compound name
[3-acetyloxy-4-[5-[7-acetyloxy-2-(2,4-diacetyloxyphenyl)-5-hydroxy-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-6-[2,4-diacetyloxy-3-(3-methylbut-2-enyl)benzoyl]-3-methylcyclohex-3-en-1-yl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1054.3623 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1055.3696 309.1
[M+Na]+ 1077.3515 316.1
[M-H]- 1053.3550 319.6
[M+NH4]+ 1072.3961 314.8
[M+K]+ 1093.3255 296.0
[M+H-H2O]+ 1037.3596 292.7
[M+HCOO]- 1099.3605 315.1
[M+CH3COO]- 1113.3762 317.1
[M+Na-2H]- 1075.3370 338.4
[M]+ 1054.3618 347.4
[M]- 1054.3628 347.4
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.