CID 504787

9h-fluoren-9-ylmethyl n-[(1s)-2-[(3,4-dihydroxyphenyl)methylamino]-2-oxo-1-[(3-tritylimidazol-4-yl)methyl]ethyl]carbamate

Structural Information

Molecular Formula
C47H40N4O5
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=NC=C4C[C@@H](C(=O)NCC5=CC(=C(C=C5)O)O)NC(=O)OCC6C7=CC=CC=C7C8=CC=CC=C68
InChI
InChI=1S/C47H40N4O5/c52-43-25-24-32(26-44(43)53)28-49-45(54)42(50-46(55)56-30-41-39-22-12-10-20-37(39)38-21-11-13-23-40(38)41)27-36-29-48-31-51(36)47(33-14-4-1-5-15-33,34-16-6-2-7-17-34)35-18-8-3-9-19-35/h1-26,29,31,41-42,52-53H,27-28,30H2,(H,49,54)(H,50,55)/t42-/m0/s1
InChIKey
HAOXXUWNELKPOM-WBCKFURZSA-N
Compound name
9H-fluoren-9-ylmethyl N-[(2S)-1-[(3,4-dihydroxyphenyl)methylamino]-1-oxo-3-(3-tritylimidazol-4-yl)propan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.29987 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.30715 256.2
[M+Na]+ 763.28909 253.2
[M-H]- 739.29259 269.8
[M+NH4]+ 758.33369 250.6
[M+K]+ 779.26303 248.2
[M+H-H2O]+ 723.29713 242.8
[M+HCOO]- 785.29807 266.4
[M+CH3COO]- 799.31372 257.1
[M+Na-2H]- 761.27454 254.7
[M]+ 740.29932 254.8
[M]- 740.30042 254.8
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.