CID 16072565

[(1s,4r)-4-[2-[(e)-[(4-bromophenyl)-phenyl-methylene]amino]-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol

Structural Information

Molecular Formula
C27H25BrN6O
SMILES
C1CC1NC2=C3C(=NC(=N2)/N=C(\C4=CC=CC=C4)/C5=CC=C(C=C5)Br)N(C=N3)[C@@H]6C[C@@H](C=C6)CO
InChI
InChI=1S/C27H25BrN6O/c28-20-9-7-19(8-10-20)23(18-4-2-1-3-5-18)31-27-32-25(30-21-11-12-21)24-26(33-27)34(16-29-24)22-13-6-17(14-22)15-35/h1-10,13,16-17,21-22,35H,11-12,14-15H2,(H,30,32,33)/b31-23+/t17-,22+/m1/s1
InChIKey
DDDDCOOMQZSZBD-WNHDNPFVSA-N
Compound name
[(1S,4R)-4-[2-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

528.1273 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.13458 215.2
[M+Na]+ 551.11652 225.6
[M-H]- 527.12002 229.0
[M+NH4]+ 546.16112 219.1
[M+K]+ 567.09046 210.7
[M+H-H2O]+ 511.12456 211.6
[M+HCOO]- 573.12550 233.5
[M+CH3COO]- 587.14115 224.0
[M+Na-2H]- 549.10197 215.9
[M]+ 528.12675 234.5
[M]- 528.12785 234.5
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.