CID 16133927

Isorugosin e

Structural Information

Molecular Formula
C75H54O48
SMILES
C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)OC4=C(C(=C(C=C4C(=O)OC5C(C(C6C(O5)COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)C(C(C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O
InChI
InChI=1S/C75H54O48/c76-14-40(116-66(104)17-1-26(77)46(90)27(78)2-17)62(119-67(105)18-3-28(79)47(91)29(80)4-18)61-38(89)15-113-70(108)21-9-34(85)51(95)56(100)43(21)45-24(73(111)118-61)13-39(54(98)58(45)102)115-60-25(12-37(88)53(97)59(60)103)74(112)123-75-65(122-69(107)20-7-32(83)49(93)33(84)8-20)64(121-68(106)19-5-30(81)48(92)31(82)6-19)63-41(117-75)16-114-71(109)22-10-35(86)50(94)55(99)42(22)44-23(72(110)120-63)11-36(87)52(96)57(44)101/h1-14,38,40-41,61-65,75,77-103H,15-16H2
InChIKey
DKYBOMBXUDTZAQ-UHFFFAOYSA-N
Compound name
[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-13-yl] 2-[[3,4,11,17,18,19-hexahydroxy-8,14-dioxo-10-[3-oxo-1,2-bis[(3,4,5-trihydroxybenzoyl)oxy]propyl]-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

1722.1785 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1723.1858 370.5
[M+Na]+ 1745.1677 383.9
[M-H]- 1721.1712 386.4
[M+NH4]+ 1740.2123 377.1
[M+K]+ 1761.1417 363.4
[M+H-H2O]+ 1705.1758 361.0
[M+HCOO]- 1767.1767 375.4
[M+CH3COO]- 1781.1924 374.9
[M+Na-2H]- 1743.1532 395.9
[M]+ 1722.1780 382.1
[M]- 1722.1790 382.1
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.