CID 16130412

Woodfordin i

Structural Information

Molecular Formula
C75H52O49
SMILES
C1C(C2C(C(OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC(C(COC(=O)C6=CC(=C(C(=C65)O)O)OC7=C(C(=C(C=C7C(=O)O)O)O)O)O)C(C(OC(=O)C8=CC(=C(C(=C8OC9=C(C(=C(C(=C9)C(=O)O1)C1=C(C(=C(C=C1C(=O)O2)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O
InChI
InChI=1S/C75H52O49/c76-12-38-65(123-68(106)16-1-25(78)44(88)26(79)2-16)63-33(86)14-114-70(108)19-10-36(51(95)54(98)41(19)40-18(72(110)121-63)5-29(82)46(90)53(40)97)117-61-23(7-31(84)48(92)58(61)102)74(112)120-39(13-77)66(124-69(107)17-3-27(80)45(89)28(81)4-17)64-34(87)15-115-71(109)20-9-35(116-60-22(67(104)105)6-30(83)47(91)57(60)101)50(94)55(99)42(20)43-21(73(111)122-64)11-37(52(96)56(43)100)118-62-24(75(113)119-38)8-32(85)49(93)59(62)103/h1-13,33-34,38-39,63-66,78-103H,14-15H2,(H,104,105)
InChIKey
MNGUZAPPIPZQQR-UHFFFAOYSA-N
Compound name
2-[[11,37-diformyl-4,5,6,14,21,22,25,26,30,31,32,44,45,46,49,50,56-heptadecahydroxy-9,17,35,41,53,59-hexaoxo-12,38-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,28,36,40,54,60-octaoxanonacyclo[37.11.6.413,27.03,8.018,23.029,34.042,47.048,52.024,58]hexaconta-1(50),3,5,7,18,20,22,24,26,29,31,33,42,44,46,48,51,57-octadecaen-20-yl]oxy]-3,4,5-trihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

1736.1577 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1737.1650 329.4
[M+Na]+ 1759.1469 345.9
[M-H]- 1735.1504 340.7
[M+NH4]+ 1754.1915 336.5
[M+K]+ 1775.1209 325.2
[M+H-H2O]+ 1719.1550 326.0
[M+HCOO]- 1781.1559 335.8
[M+CH3COO]- 1795.1716 336.1
[M+Na-2H]- 1757.1324 351.5
[M]+ 1736.1572 343.7
[M]- 1736.1582 343.7
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.