CID 489801

4,4,5,5-tetramethyl-2-m-tolyl-1,2,3-dioxaborolane deriv

Structural Information

Molecular Formula
C59H74B2Cl2O10
SMILES
B(C1=CC(=CC=C1)COC2=C(C=C(C=C2Cl)C(=CCC[C@H]3CC[C@]4([C@H](C3)CCC5C4CC[C@]6(C5CC[C@@H]6C(C)CCCC(C)C)C)C)C7=CC(=C(C(=C7)Cl)OCC8=CC=CC(=C8)B(O)O)C(=O)O)C(=O)O)(O)O
InChI
InChI=1S/C59H74B2Cl2O10/c1-35(2)10-6-11-36(3)49-20-21-50-46-19-18-42-26-37(22-24-58(42,4)51(46)23-25-59(49,50)5)12-9-17-45(40-29-47(56(64)65)54(52(62)31-40)72-33-38-13-7-15-43(27-38)60(68)69)41-30-48(57(66)67)55(53(63)32-41)73-34-39-14-8-16-44(28-39)61(70)71/h7-8,13-17,27-32,35-37,42,46,49-51,68-71H,6,9-12,18-26,33-34H2,1-5H3,(H,64,65)(H,66,67)/t36?,37-,42-,46?,49+,50?,51?,58-,59+/m0/s1
InChIKey
YCGYDQNYDGYIQL-RRRDGAGMSA-N
Compound name
2-[(3-boronophenyl)methoxy]-5-[1-[4-[(3-boronophenyl)methoxy]-3-carboxy-5-chlorophenyl]-4-[(3S,5S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1034.4845 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1035.4918 282.7
[M+Na]+ 1057.4737 292.2
[M-H]- 1033.4772 288.5
[M+NH4]+ 1052.5183 288.2
[M+K]+ 1073.4477 280.2
[M+H-H2O]+ 1017.4818 264.1
[M+HCOO]- 1079.4827 288.9
[M+CH3COO]- 1093.4984 291.6
[M+Na-2H]- 1055.4592 309.1
[M]+ 1034.4840 315.3
[M]- 1034.4850 315.3
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.