PubChemLite - Oolonghomobisflavan a (C45H36O22)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=C1C(=CC(=C2CC3=C(C=C(C4=C3OC(C(C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O

InChI

InChI=1S/C45H36O22/c46-22-12-24(48)20-10-34(64-44(62)16-5-30(54)38(60)31(55)6-16)40(14-1-26(50)36(58)27(51)2-14)66-42(20)18(22)9-19-23(47)13-25(49)21-11-35(65-45(63)17-7-32(56)39(61)33(57)8-17)41(67-43(19)21)15-3-28(52)37(59)29(53)4-15/h1-8,12-13,34-35,40-41,46-61H,9-11H2

InChIKey

BJFGFQSYHAXQPO-UHFFFAOYSA-N

Compound name

[8-[[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]methyl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	929.17708	282.6
[M+Na]+	951.15902	292.0
[M-H]-	927.16252	286.1
[M+NH4]+	946.20362	287.7
[M+K]+	967.13296	283.0
[M+H-H2O]+	911.16706	274.1
[M+HCOO]-	973.16800	288.4
[M+CH3COO]-	987.18365	291.0
[M+Na-2H]-	949.14447	308.6
[M]+	928.16925	306.9
[M]-	928.17035	306.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

929.17708

282.6

[M+Na]+

951.15902

292.0

[M-H]-

927.16252

286.1

[M+NH4]+

946.20362

287.7

[M+K]+

967.13296

283.0

[M+H-H2O]+

911.16706

274.1

[M+HCOO]-

973.16800

288.4

[M+CH3COO]-

987.18365

291.0

[M+Na-2H]-

949.14447

308.6

[M]+

928.16925

306.9

[M]-

928.17035

306.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Oolonghomobisflavan a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe