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

literature stripe

Patent stripe

patents stripe