CID 16131651

Cocciferin d1

Structural Information

Molecular Formula
C75H56O48
SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O[C@@H]9[C@H](OC([C@@H]([C@H]9OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C75H56O48/c76-27-1-18(2-28(77)46(27)90)65(102)112-16-42-59(61(119-66(103)19-3-29(78)47(91)30(79)4-19)63(74(111)115-42)121-68(105)21-7-33(82)49(93)34(83)8-21)118-73(110)26-14-40(89)53(97)57(101)58(26)114-41-15-25-45(56(100)54(41)98)44-24(13-39(88)52(96)55(44)99)72(109)117-60-43(17-113-71(25)108)116-75(123-70(107)23-11-37(86)51(95)38(87)12-23)64(122-69(106)22-9-35(84)50(94)36(85)10-22)62(60)120-67(104)20-5-31(80)48(92)32(81)6-20/h1-15,42-43,59-64,74-101,111H,16-17H2/t42-,43-,59-,60-,61+,62+,63-,64-,74?,75+/m1/s1
InChIKey
DPFGRTICZLREIT-IFKJBFKRSA-N
Compound name
[(2R,3R,4S,5R)-6-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-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

2
References

0
Patents

1724.1941 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1725.2014 372.6
[M+Na]+ 1747.1833 385.2
[M-H]- 1723.1868 389.4
[M+NH4]+ 1742.2279 379.4
[M+K]+ 1763.1573 367.2
[M+H-H2O]+ 1707.1914 364.0
[M+HCOO]- 1769.1923 377.6
[M+CH3COO]- 1783.2080 377.1
[M+Na-2H]- 1745.1688 399.2
[M]+ 1724.1936 383.3
[M]- 1724.1946 383.3
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.