CID 71589685

Tartrolon

Structural Information

Molecular Formula
C47H72BO13
SMILES
[B-]123OC4C(=O)OC(CC/C=C\CCCCC(CC(=O)C([C@@H]5CC[C@H]([C@@](O1)(O5)C(O2)C(=O)OC(CC/C=C\C=C\CCC(CC(=O)C([C@@H]6CC[C@H]([C@]4(C6)O3)C)C)O)C)C)C)O)C
InChI
InChI=1S/C47H72BO13/c1-30-23-25-36-29-46(30)42-44(53)55-32(3)19-15-11-7-10-14-18-22-38(50)28-40(52)35(6)41-26-24-31(2)47(57-41)43(59-48(58-42,60-46)61-47)45(54)56-33(4)20-16-12-8-9-13-17-21-37(49)27-39(51)34(36)5/h7-9,11-13,30-38,41-43,49-50H,10,14-29H2,1-6H3/q-1/b11-7-,12-8-,13-9+/t30-,31-,32?,33?,34?,35?,36-,37?,38?,41+,42?,43?,46+,47+,48?/m1/s1
InChIKey
MTHBMMDBZYLJTB-PIWVYSIASA-N
Compound name
(1R,8Z,10E,18R,21R,22S,32Z,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-4,23,25,28,46,47,48-heptaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32-triene-3,16,27,40-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

855.5066 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.51388 277.2
[M+Na]+ 878.49582 276.2
[M-H]- 854.49932 274.7
[M+NH4]+ 873.54042 276.2
[M+K]+ 894.46976 270.1
[M+H-H2O]+ 838.50386 260.5
[M+HCOO]- 900.50480 277.2
[M+CH3COO]- 914.52045 280.0
[M+Na-2H]- 876.48127 293.2
[M]+ 855.50605 280.1
[M]- 855.50715 280.1
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

No patent data available for this compound.