CID 16129776

Kuwanon h octa-acetate

Structural Information

Molecular Formula
C61H60O19
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)OC(=O)C)OC(=O)C
InChI
InChI=1S/C61H60O19/c1-29(2)14-18-43-49(74-34(8)64)23-22-46(59(43)79-39(13)69)57(70)54-47(42-20-16-40(72-32(6)62)26-50(42)75-35(9)65)24-31(5)25-48(54)55-52(77-37(11)67)28-53(78-38(12)68)56-58(71)45(19-15-30(3)4)60(80-61(55)56)44-21-17-41(73-33(7)63)27-51(44)76-36(10)66/h14-17,20-23,25-28,47-48,54H,18-19,24H2,1-13H3
InChIKey
CBNXPHOCZSZNNR-UHFFFAOYSA-N
Compound name
[3-acetyloxy-4-[5-[5,7-diacetyloxy-2-(2,4-diacetyloxyphenyl)-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

1096.3729 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1097.3802 314.2
[M+Na]+ 1119.3621 320.6
[M-H]- 1095.3656 325.6
[M+NH4]+ 1114.4067 319.9
[M+K]+ 1135.3361 299.8
[M+H-H2O]+ 1079.3702 297.6
[M+HCOO]- 1141.3711 320.0
[M+CH3COO]- 1155.3868 322.0
[M+Na-2H]- 1117.3476 343.9
[M]+ 1096.3724 353.1
[M]- 1096.3734 353.1
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.