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

literature stripe

Patent stripe

patents stripe