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 277.5
[M+Na]+ 975.10738 283.6
[M-H]- 951.11088 284.5
[M+NH4]+ 970.15198 281.4
[M+K]+ 991.08132 270.9
[M+H-H2O]+ 935.11542 261.5
[M+HCOO]- 997.11636 282.2
[M+CH3COO]- 1011.1320 285.0
[M+Na-2H]- 973.09283 303.4
[M]+ 952.11761 295.7
[M]- 952.11871 295.7
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