CID 467317

Theasinensin c

Structural Information

Molecular Formula
C30H26O14
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)O
InChI
InChI=1S/C30H26O14/c31-9-1-15(33)11-5-19(37)29(43-21(11)3-9)13-7-17(35)25(39)27(41)23(13)24-14(8-18(36)26(40)28(24)42)30-20(38)6-12-16(34)2-10(32)4-22(12)44-30/h1-4,7-8,19-20,29-42H,5-6H2/t19-,20-,29-,30-/m1/s1
InChIKey
JPBGHWKYWUEIOT-XYTTVBAYSA-N
Compound name
(2R,3R)-2-[3,4,5-trihydroxy-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
2
Annotation Hits

1
References

12
Patents

610.13226 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.13954 231.9
[M+Na]+ 633.12148 239.2
[M-H]- 609.12498 229.0
[M+NH4]+ 628.16608 234.9
[M+K]+ 649.09542 234.0
[M+H-H2O]+ 593.12952 223.1
[M+HCOO]- 655.13046 236.9
[M+CH3COO]- 669.14611 240.9
[M+Na-2H]- 631.10693 255.2
[M]+ 610.13171 248.6
[M]- 610.13281 248.6
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

patents stripe