CID 16132445

Camelliatannin h

Structural Information

Molecular Formula
C69H50O43
SMILES
C1C2C(C3C(COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC2O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C1=O)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)OC9O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C69H50O43/c70-22-8-21-56(57-32(106-67(21)100)11-103-62(95)15-3-25(73)41(80)48(87)35(15)38-18(65(98)109-57)6-28(76)44(83)51(38)90)108-64(97)17-5-27(75)43(82)50(89)37(17)34-14(22)10-31(47(86)53(34)92)105-55-20(9-30(78)46(85)54(55)93)68(101)112-60-59(111-61(94)13-1-23(71)40(79)24(72)2-13)58-33(107-69(60)102)12-104-63(96)16-4-26(74)42(81)49(88)36(16)39-19(66(99)110-58)7-29(77)45(84)52(39)91/h1-7,9-10,21,32-33,56-60,67,69,71-93,100,102H,8,11-12H2
InChIKey
MSRCJTQIFIFKEZ-UHFFFAOYSA-N
Compound name
[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-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-[(7,8,9,12,13,20,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,21,24,39-tetraoxaheptacyclo[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-14-yl)oxy]-3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

30
Patents

1566.1726 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1567.1799 342.6
[M+Na]+ 1589.1618 358.9
[M-H]- 1565.1653 352.5
[M+NH4]+ 1584.2064 349.6
[M+K]+ 1605.1358 337.4
[M+H-H2O]+ 1549.1699 339.5
[M+HCOO]- 1611.1708 348.6
[M+CH3COO]- 1625.1865 348.9
[M+Na-2H]- 1587.1473 366.9
[M]+ 1566.1721 359.9
[M]- 1566.1731 359.9
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.