CID 44144428

Tara tannin

Structural Information

Molecular Formula
C42H32O26
SMILES
C1[C@H](C(C(CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O
InChI
InChI=1S/C42H32O26/c43-18-1-13(2-19(44)30(18)51)36(56)64-26-9-16(7-24(49)33(26)54)39(59)65-27-10-17(8-25(50)34(27)55)40(60)68-35-28(66-37(57)14-3-20(45)31(52)21(46)4-14)11-42(63,41(61)62)12-29(35)67-38(58)15-5-22(47)32(53)23(48)6-15/h1-10,28-29,35,43-55,63H,11-12H2,(H,61,62)/t28-,29?,35?,42?/m1/s1
InChIKey
ABUKTBFSGLUCCG-YGKCYCOQSA-N
Compound name
(3R)-4-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-1-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

260
Patents

952.11816 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.12544 285.5
[M+Na]+ 975.10738 289.9
[M+NH4]+ 970.15198 290.0
[M+K]+ 991.08132 292.5
[M-H]- 951.11088 285.4
[M+Na-2H]- 973.09283 313.1
[M]+ 952.11761 288.8
[M]- 952.11871 288.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe