CID 5465457

Kuwanon h hexa-acetate

Structural Information

Molecular Formula
C57H56O17
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)O)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/C57H56O17/c1-27(2)12-16-39-46(70-32(8)60)21-20-41(53(39)65)54(66)50-43(38-18-14-36(68-30(6)58)24-47(38)71-33(9)61)22-29(5)23-44(50)51-49(73-35(11)63)26-45(64)52-55(67)42(17-13-28(3)4)56(74-57(51)52)40-19-15-37(69-31(7)59)25-48(40)72-34(10)62/h12-15,18-21,23-26,43-44,50,64-65H,16-17,22H2,1-11H3
InChIKey
LLXGPYLUVDPCHZ-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-[4-acetyloxy-2-hydroxy-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

1012.35175 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.3590 303.6
[M+Na]+ 1035.3410 311.1
[M-H]- 1011.3445 313.2
[M+NH4]+ 1030.3856 309.2
[M+K]+ 1051.3149 291.8
[M+H-H2O]+ 995.34901 287.3
[M+HCOO]- 1057.3500 309.6
[M+CH3COO]- 1071.3656 311.8
[M+Na-2H]- 1033.3264 332.5
[M]+ 1012.3512 341.1
[M]- 1012.3523 341.1
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.