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

275
Patents

952.11816 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.125436 277.5
[M+Na]+ 975.107378 283.6
[M-H]- 951.110884 284.5
[M+NH4]+ 970.151983 281.4
[M+K]+ 991.081318 270.9
[M+H-H2O]+ 935.115420 261.5
[M+HCOO]- 997.116361 282.2
[M+CH3COO]- 1011.132011 285.0
[M+Na-2H]- 973.092826 303.4
[M]+ 952.11761142 295.7
[M]- 952.11870858 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