CID 476847

2-phenyl-1-[tetrakis(hydroxymethyl)-diphenyl-(2-phenylacetyl)[?]yl]ethanone

Structural Information

Molecular Formula
C42H42N2O6
SMILES
C1=CC=C(C=C1)CC(=O)N2C3C4(C(C5(C2C6(C5N(C4C3(C6C7=CC=CC=C7)CO)C(=O)CC8=CC=CC=C8)CO)CO)C9=CC=CC=C9)CO
InChI
InChI=1S/C42H42N2O6/c45-23-39-33(29-17-9-3-10-18-29)40(24-46)36-42(26-48)34(30-19-11-4-12-20-30)41(25-47,35(39)43(36)31(49)21-27-13-5-1-6-14-27)37(39)44(38(40)42)32(50)22-28-15-7-2-8-16-28/h1-20,33-38,45-48H,21-26H2
InChIKey
ISCGPQASLGNHFN-UHFFFAOYSA-N
Compound name
2-phenyl-1-[1,5,7,11-tetrakis(hydroxymethyl)-6,12-diphenyl-9-(2-phenylacetyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

670.30426 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.31154 291.0
[M+Na]+ 693.29348 286.8
[M-H]- 669.29698 289.9
[M+NH4]+ 688.33808 285.9
[M+K]+ 709.26742 288.2
[M+H-H2O]+ 653.30152 264.0
[M+HCOO]- 715.30246 280.1
[M+CH3COO]- 729.31811 285.5
[M+Na-2H]- 691.27893 287.6
[M]+ 670.30371 306.4
[M]- 670.30481 306.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.