CID 16130311

Tamarixinin a

Structural Information

Molecular Formula
C75H52O48
SMILES
C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C=O)OC(=O)C4=CC(=C(C(=C4O)O)O)OC5=C(C(=C6C(=C5)C(=O)OC7C(C8C(COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)OC7OC(=O)C1=CC(=C(C(=C1)O6)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O
InChI
InChI=1S/C75H52O48/c76-13-38(62(119-66(103)16-1-25(77)45(88)26(78)2-16)61-34(86)14-112-69(106)19-7-30(82)48(91)54(97)40(19)42-21(71(108)118-61)9-32(84)50(93)56(42)99)116-73(110)23-11-36(52(95)58(101)44(23)87)114-37-12-24-60(59(102)53(37)96)115-35-6-18(5-29(81)47(35)90)68(105)123-75-65(122-74(24)111)64(121-67(104)17-3-27(79)46(89)28(80)4-17)63-39(117-75)15-113-70(107)20-8-31(83)49(92)55(98)41(20)43-22(72(109)120-63)10-33(85)51(94)57(43)100/h1-13,34,38-39,61-65,75,77-102H,14-15H2
InChIKey
XQMATFFLTOSYRS-UHFFFAOYSA-N
Compound name
[1-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 5-[[4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-2,3,4-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1720.1628 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1721.1701 353.3
[M+Na]+ 1743.1520 369.1
[M-H]- 1719.1555 366.6
[M+NH4]+ 1738.1966 360.6
[M+K]+ 1759.1260 347.5
[M+H-H2O]+ 1703.1601 348.6
[M+HCOO]- 1765.1610 359.3
[M+CH3COO]- 1779.1767 359.1
[M+Na-2H]- 1741.1375 377.9
[M]+ 1720.1623 369.4
[M]- 1720.1633 369.4
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.