CID 16130309

Woodfordin b

Structural Information

Molecular Formula
C75H54O48
SMILES
C1C(C(OC(=O)C2=C(C(=C(C(=C2)C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C=O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OCC7C(C(C(C(O7)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C16)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O
InChI
InChI=1S/C75H54O48/c76-14-40(62(119-66(104)17-1-27(77)47(91)28(78)2-17)61-38(88)15-113-70(108)22-10-35(85)51(95)55(99)42(22)21-9-25(73(111)118-61)46(90)58(102)45(21)89)116-74(112)26-12-37(87)53(97)59(103)60(26)115-39-13-24-44(57(101)54(39)98)43-23(11-36(86)52(96)56(43)100)72(110)120-63-41(16-114-71(24)109)117-75(123-69(107)20-7-33(83)50(94)34(84)8-20)65(122-68(106)19-5-31(81)49(93)32(82)6-19)64(63)121-67(105)18-3-29(79)48(92)30(80)4-18/h1-14,38,40-41,61-65,75,77-103H,15-16H2
InChIKey
PWJROHFKBLXARN-UHFFFAOYSA-N
Compound name
[1-(3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-12-yl)-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 3,4,5-trihydroxy-2-[[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1722.1785 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1723.1858 368.8
[M+Na]+ 1745.1677 382.1
[M-H]- 1721.1712 384.4
[M+NH4]+ 1740.2123 375.4
[M+K]+ 1761.1417 361.8
[M+H-H2O]+ 1705.1758 359.3
[M+HCOO]- 1767.1767 373.7
[M+CH3COO]- 1781.1924 373.2
[M+Na-2H]- 1743.1532 393.9
[M]+ 1722.1780 380.3
[M]- 1722.1790 380.3
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.