CID 78200726

5,13,23-trihydroxy-27-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,22-bis(3-methylbut-2-enyl)-8,10,26,28-tetraoxaheptacyclo[15.11.0.01,9.02,7.011,16.018,27.020,25]octacosa-2(7),3,5,11(16),12,14,20(25),21,23-nonaen-19-one

Structural Information

Molecular Formula
C45H44O9
SMILES
CC(=CCC1=CC2=C(C=C1O)OC3(C(C2=O)C4C5=C(C=C(C=C5)O)OC6C4(O3)C7=C(O6)C(=C(C=C7)O)CC=C(C)C)C8=CC(=C(C=C8)O)CC=C(C)C)C
InChI
InChI=1S/C45H44O9/c1-23(2)7-10-26-19-28(12-17-34(26)47)45-40(41(50)32-20-27(11-8-24(3)4)36(49)22-38(32)53-45)39-31-15-13-29(46)21-37(31)51-43-44(39,54-45)33-16-18-35(48)30(42(33)52-43)14-9-25(5)6/h7-9,12-13,15-22,39-40,43,46-49H,10-11,14H2,1-6H3
InChIKey
IUNNUKJWKPJUCQ-UHFFFAOYSA-N
Compound name
5,13,23-trihydroxy-27-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,22-bis(3-methylbut-2-enyl)-8,10,26,28-tetraoxaheptacyclo[15.11.0.01,9.02,7.011,16.018,27.020,25]octacosa-2(7),3,5,11(16),12,14,20(25),21,23-nonaen-19-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

728.2985 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.30578 260.2
[M+Na]+ 751.28772 266.3
[M-H]- 727.29122 262.9
[M+NH4]+ 746.33232 264.8
[M+K]+ 767.26166 266.0
[M+H-H2O]+ 711.29576 253.8
[M+HCOO]- 773.29670 266.1
[M+CH3COO]- 787.31235 269.3
[M+Na-2H]- 749.27317 278.2
[M]+ 728.29795 285.2
[M]- 728.29905 285.2
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

patents stripe