CID 386985

Nsc680296

Structural Information

Molecular Formula
C56H64O4
SMILES
CC(C)(C)C1=CC2=C(C(=C1)C(C3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)C(C)(C)C)C(C5=CC(=CC(=C5O)C2)C(C)(C)C)C6=CC=CC=C6)O)C(C)(C)C)C7=CC=CC=C7)O
InChI
InChI=1S/C56H64O4/c1-53(2,3)39-25-35-23-36-26-40(54(4,5)6)31-45(50(36)58)48(34-21-17-14-18-22-34)46-32-42(56(10,11)12)28-38(52(46)60)24-37-27-41(55(7,8)9)30-44(51(37)59)47(43(29-39)49(35)57)33-19-15-13-16-20-33/h13-22,25-32,47-48,57-60H,23-24H2,1-12H3
InChIKey
SXHIECWNWDATFJ-UHFFFAOYSA-N
Compound name
5,11,17,23-tetratert-butyl-2,14-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

800.48047 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.48775 307.2
[M+Na]+ 823.46969 306.4
[M-H]- 799.47319 306.8
[M+NH4]+ 818.51429 301.6
[M+K]+ 839.44363 303.7
[M+H-H2O]+ 783.47773 297.8
[M+HCOO]- 845.47867 298.1
[M+CH3COO]- 859.49432 303.0
[M+Na-2H]- 821.45514 304.9
[M]+ 800.47992 305.8
[M]- 800.48102 305.8
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.