CID 5918403

Nsc706329

Structural Information

Molecular Formula
C59H75B2ClO10
SMILES
B(C1=CC=CC=C1COC2=C(C=C(C=C2)/C(=C\CCC3CCC4(C(C3)CCC5C4CCC6(C5CCC6C(C)CCCC(C)C)C)C)/C7=CC(=C(C(=C7)Cl)OCC8=CC=CC=C8B(O)O)C(=O)O)C(=O)O)(O)O
InChI
InChI=1S/C59H75B2ClO10/c1-36(2)12-10-13-37(3)48-23-24-49-45-22-21-43-30-38(26-28-58(43,4)50(45)27-29-59(48,49)5)14-11-17-44(39-20-25-54(46(31-39)56(63)64)71-34-40-15-6-8-18-51(40)60(67)68)42-32-47(57(65)66)55(53(62)33-42)72-35-41-16-7-9-19-52(41)61(69)70/h6-9,15-20,25,31-33,36-38,43,45,48-50,67-70H,10-14,21-24,26-30,34-35H2,1-5H3,(H,63,64)(H,65,66)/b44-17+
InChIKey
IBZZSRSBGJVJNY-UODXMUSUSA-N
Compound name
2-[(2-boronophenyl)methoxy]-5-[(E)-1-[4-[(2-boronophenyl)methoxy]-3-carboxyphenyl]-4-[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

1000.5235 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1001.5308 292.5
[M+Na]+ 1023.5127 301.4
[M-H]- 999.51622 297.8
[M+NH4]+ 1018.5573 297.5
[M+K]+ 1039.4867 289.6
[M+H-H2O]+ 983.52076 272.6
[M+HCOO]- 1045.5217 298.1
[M+CH3COO]- 1059.5374 300.5
[M+Na-2H]- 1021.4982 317.3
[M]+ 1000.5230 325.1
[M]- 1000.5240 325.1
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.