Degalloyl theasinensin f (C30H26O13)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3C4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C30H26O13/c31-10-1-17(33)14-7-22(38)29(42-24(14)3-10)13-6-20(36)19(35)5-12(13)26-16(9-21(37)27(40)28(26)41)30-23(39)8-15-18(34)2-11(32)4-25(15)43-30/h1-6,9,22-23,29-41H,7-8H2/t22-,23-,29-,30-/m1/s1

InChIKey

KHLNJXULHHYAOM-IIJZBOQJSA-N

Compound name

(2R,3R)-2-[4,5-dihydroxy-2-[2,3,4-trihydroxy-6-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl]phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol

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]+	595.144576	230.5
[M+Na]+	617.126518	237.8
[M-H]-	593.130024	227.5
[M+NH4]+	612.171123	233.5
[M+K]+	633.100458	232.5
[M+H-H2O]+	577.134560	221.0
[M+HCOO]-	639.135501	235.5
[M+CH3COO]-	653.151151	239.6
[M+Na-2H]-	615.111966	253.4
[M]+	594.13675142	247.6
[M]-	594.13784858	247.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.144576

230.5

[M+Na]+

617.126518

237.8

[M-H]-

593.130024

227.5

[M+NH4]+

612.171123

233.5

[M+K]+

633.100458

232.5

[M+H-H2O]+

577.134560

221.0

[M+HCOO]-

639.135501

235.5

[M+CH3COO]-

653.151151

239.6

[M+Na-2H]-

615.111966

253.4

[M]+

594.13675142

247.6

[M]-

594.13784858

247.6

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

Degalloyl theasinensin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe