CID 14080130

Degalloyl theasinensin f

Structural Information

Molecular Formula
C30H26O13
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.1373 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.14458 230.5
[M+Na]+ 617.12652 237.8
[M-H]- 593.13002 227.5
[M+NH4]+ 612.17112 233.5
[M+K]+ 633.10046 232.5
[M+H-H2O]+ 577.13456 221.0
[M+HCOO]- 639.13550 235.5
[M+CH3COO]- 653.15115 239.6
[M+Na-2H]- 615.11197 253.4
[M]+ 594.13675 247.6
[M]- 594.13785 247.6
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

No patent data available for this compound.