CID 16129770

Nsc641108

Structural Information

Molecular Formula
C92H92O4P4
SMILES
CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3OP(C4=CC=CC=C4)C5=CC=CC=C5)CC6=CC(=CC(=C6OP(C7=CC=CC=C7)C8=CC=CC=C8)CC9=C(C(=CC(=C9)C(C)(C)C)C2)OP(C1=CC=CC=C1)C1=CC=CC=C1)C(C)(C)C)C(C)(C)C)OP(C1=CC=CC=C1)C1=CC=CC=C1
InChI
InChI=1S/C92H92O4P4/c1-89(2,3)73-57-65-53-67-59-74(90(4,5)6)61-69(86(67)94-98(79-41-25-15-26-42-79)80-43-27-16-28-44-80)55-71-63-76(92(10,11)12)64-72(88(71)96-100(83-49-33-19-34-50-83)84-51-35-20-36-52-84)56-70-62-75(91(7,8)9)60-68(87(70)95-99(81-45-29-17-30-46-81)82-47-31-18-32-48-82)54-66(58-73)85(65)93-97(77-37-21-13-22-38-77)78-39-23-14-24-40-78/h13-52,57-64H,53-56H2,1-12H3
InChIKey
VGPWSJQMGPTNOC-UHFFFAOYSA-N
Compound name
diphenyl-[[5,11,17,23-tetratert-butyl-26,27,28-tris(diphenylphosphanyloxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1384.5946 Da
Monoisotopic Mass

26.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1385.6019 325.2
[M+Na]+ 1407.5838 343.9
[M-H]- 1383.5873 336.8
[M+NH4]+ 1402.6284 333.7
[M+K]+ 1423.5578 320.2
[M+H-H2O]+ 1367.5919 302.5
[M+HCOO]- 1429.5928 333.6
[M+CH3COO]- 1443.6085 334.5
[M+Na-2H]- 1405.5693 339.7
[M]+ 1384.5941 365.9
[M]- 1384.5951 365.9
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.