CID 49768369

Hexahydroxy(trimethyl)[?]tetrone

Structural Information

Molecular Formula
C30H24O10
SMILES
CC1=CC2=C(C(=C1)O)C(=C3C(=O)[C@H]4[C@@H]([C@@H]5C46C(=C(C7=C(C6=O)C=C(C=C7O)C)O)C(=O)[C@@H]([C@@H]5O)C3(C2=O)C)O)O
InChI
InChI=1S/C30H24O10/c1-8-4-10-14(12(31)6-8)21(33)16-23(35)19-26(38)20-25(37)17(29(16,3)27(10)39)24(36)18-22(34)15-11(28(40)30(18,19)20)5-9(2)7-13(15)32/h4-7,17,19-20,25-26,31-34,37-38H,1-3H3/t17-,19-,20+,25-,26-,29?,30?/m0/s1
InChIKey
RBFWJPDAVSPROC-KDUNNHDGSA-N
Compound name
(1R,13R,14R,15S,27R)-8,10,14,22,24,27-hexahydroxy-2,6,20-trimethylheptacyclo[13.11.1.02,11.04,9.013,16.016,25.018,23]heptacosa-4(9),5,7,10,18(23),19,21,24-octaene-3,12,17,26-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

544.13696 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.14424 150.6
[M+Na]+ 567.12618 151.2
[M-H]- 543.12968 150.3
[M+NH4]+ 562.17078 150.6
[M+K]+ 583.10012 151.1
[M+H-H2O]+ 527.13422 148.7
[M+HCOO]- 589.13516 149.5
[M+CH3COO]- 603.15081 149.1
[M+Na-2H]- 565.11163 147.4
[M]+ 544.13641 150.4
[M]- 544.13751 150.4
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.