CID 73157181

Tea44184

Structural Information

Molecular Formula
C42H62O17
SMILES
CC12CCC(CC1C3=CC(=O)C4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O
InChI
InChI=1S/C42H62O17/c1-37-11-12-38(2,36(54)55)16-19(37)18-15-20(44)31-39(3)9-8-22(40(4,17-43)21(39)7-10-42(31,6)41(18,5)14-13-37)56-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,43,45-49H,7-14,16-17H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)
InChIKey
WBQVRPYEEYUEBQ-UHFFFAOYSA-N
Compound name
6-[6-carboxy-2-[[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

838.3987 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.40598 277.1
[M+Na]+ 861.38792 273.8
[M+NH4]+ 856.43252 275.8
[M+K]+ 877.36186 281.4
[M-H]- 837.39142 270.0
[M+Na-2H]- 859.37337 294.7
[M]+ 838.39815 274.4
[M]- 838.39925 274.4
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