CID 478625

Dibalanocarpol

Structural Information

Molecular Formula
C56H42O14
SMILES
C1=CC(=CC=C1[C@H]2[C@@H]3C4=C([C@@H]([C@](C5=C3C(=CC(=C5)O)O2)([C@@]6([C@H](C7=C(C=C(C=C7O)O)[C@H]8[C@@H](OC9=CC(=CC6=C89)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O)O)C1=CC=C(C=C1)O)C(=CC(=C4)O)O)O
InChI
InChI=1S/C56H42O14/c57-29-9-1-25(2-10-29)51-45-37(17-33(61)21-41(45)65)47-49-39(19-35(63)23-43(49)69-53(47)27-5-13-31(59)14-6-27)55(51,67)56(68)40-20-36(64)24-44-50(40)48(54(70-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)46(38)52(56)26-3-11-30(58)12-4-26/h1-24,47-48,51-54,57-68H/t47-,48-,51+,52+,53+,54+,55-,56-/m1/s1
InChIKey
AETOAAQSGCSQKP-PWJWKHQFSA-N
Compound name
(1R,8S,9S,16R)-8,16-bis(4-hydroxyphenyl)-9-[(1R,8S,9S,16R)-4,6,9,12-tetrahydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9,12-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

938.25745 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.26473 279.5
[M+Na]+ 961.24667 280.9
[M-H]- 937.25017 277.5
[M+NH4]+ 956.29127 279.5
[M+K]+ 977.22061 263.0
[M+H-H2O]+ 921.25471 264.5
[M+HCOO]- 983.25565 280.2
[M+CH3COO]- 997.27130 282.4
[M+Na-2H]- 959.23212 287.5
[M]+ 938.25690 299.5
[M]- 938.25800 299.5
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

No patent data available for this compound.