CID 16684664

134771-73-6

Structural Information

Molecular Formula
C48H75AlO18
SMILES
CC(C)O[Al](OC(C)C)OC(=O)C1(CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CC(CC5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)O)O)C)C)C2C1)C)C)C
InChI
InChI=1S/C42H62O16.2C3H7O.Al/c1-37(2)15-18(55-34-27(48)25(46)28(30(58-34)33(51)52)56-35-26(47)23(44)24(45)29(57-35)32(49)50)16-40(5)22(37)8-9-42(7)31(40)21(43)14-19-20-17-39(4,36(53)54)11-10-38(20,3)12-13-41(19,42)6;2*1-3(2)4;/h14,18,20,22-31,34-35,44-48H,8-13,15-17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);2*3H,1-2H3;/q;2*-1;+3/p-1
InChIKey
VILJKRXUHMIYOQ-UHFFFAOYSA-M
Compound name
6-[2-carboxy-6-[[11-di(propan-2-yloxy)alumanyloxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-2-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

0
Patents

966.47687 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.48415 309.3
[M+Na]+ 989.46609 309.7
[M-H]- 965.46959 308.7
[M+NH4]+ 984.51069 309.5
[M+K]+ 1005.4400 296.2
[M+H-H2O]+ 949.47413 298.6
[M+HCOO]- 1011.4751 310.1
[M+CH3COO]- 1025.4907 312.3
[M+Na-2H]- 987.45154 334.6
[M]+ 966.47632 318.2
[M]- 966.47742 318.2
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.