CID 452754

2'pyrrol-5',n6(4meotrityl)da

Structural Information

Molecular Formula
C54H52N6O5
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC4=C5C(=NC=N4)N(C=N5)[C@H]6[C@@H]([C@H]([C@H](O6)COC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=C(C=C9)OC)O)N1CCCC1
InChI
InChI=1S/C54H52N6O5/c1-62-44-29-25-40(26-30-44)53(38-17-7-3-8-18-38,39-19-9-4-10-20-39)58-50-47-51(56-36-55-50)60(37-57-47)52-48(59-33-15-16-34-59)49(61)46(65-52)35-64-54(41-21-11-5-12-22-41,42-23-13-6-14-24-42)43-27-31-45(63-2)32-28-43/h3-14,17-32,36-37,46,48-49,52,61H,15-16,33-35H2,1-2H3,(H,55,56,58)/t46-,48-,49+,52-/m1/s1
InChIKey
XCYZDKICLPQMOP-JKGXBWLBSA-N
Compound name
(2R,3R,4R,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-pyrrolidin-1-yloxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

864.3999 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.40718 257.1
[M+Na]+ 887.38912 253.2
[M-H]- 863.39262 275.8
[M+NH4]+ 882.43372 243.3
[M+K]+ 903.36306 249.5
[M+H-H2O]+ 847.39716 241.5
[M+HCOO]- 909.39810 261.4
[M+CH3COO]- 923.41375 256.6
[M+Na-2H]- 885.37457 252.2
[M]+ 864.39935 254.6
[M]- 864.40045 254.6
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.