CID 131753060

Camellioferin a

Structural Information

Molecular Formula
C75H52O48
SMILES
C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)OC9C(C1C(COC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)OC9OC(=O)C1=C(C(=C(C=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C75H52O48/c76-23-2-1-15(41(85)43(23)87)68(105)123-75-64(62(119-65(102)14-3-24(77)42(86)25(78)4-14)60-34(116-75)13-113-66(103)16-5-26(79)44(88)51(95)35(16)36-17(70(107)118-60)6-27(80)45(89)52(36)96)122-73(110)22-10-31(84)49(93)57(101)58(22)114-32-11-21-40(56(100)50(32)94)39-18(7-28(81)48(92)55(39)99)69(106)117-59-33(12-112-67(21)104)115-74(111)63-61(59)120-71(108)19-8-29(82)46(90)53(97)37(19)38-20(72(109)121-63)9-30(83)47(91)54(38)98/h1-11,33-34,59-64,74-101,111H,12-13H2
InChIKey
HIEPWSQQWGRZIO-UHFFFAOYSA-N
Compound name
[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-13-(2,3,4-trihydroxybenzoyl)oxy-11-(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-12-yl] 2-[(7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl)oxy]-3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

1720.1628 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1721.1701 351.1
[M+Na]+ 1743.1520 368.7
[M-H]- 1719.1555 363.6
[M+NH4]+ 1738.1966 358.9
[M+K]+ 1759.1260 346.8
[M+H-H2O]+ 1703.1601 348.7
[M+HCOO]- 1765.1610 357.6
[M+CH3COO]- 1779.1767 357.5
[M+Na-2H]- 1741.1375 375.4
[M]+ 1720.1623 367.9
[M]- 1720.1633 367.9
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.