CID 16072559

[(1s,4r)-4-[6-(cyclopropylamino)-2-[(e)-(2-nitrophenyl)methyleneamino]purin-9-yl]cyclopent-2-en-1-yl]methanol

Structural Information

Molecular Formula
C21H21N7O3
SMILES
C1CC1NC2=C3C(=NC(=N2)/N=C/C4=CC=CC=C4[N+](=O)[O-])N(C=N3)[C@@H]5C[C@@H](C=C5)CO
InChI
InChI=1S/C21H21N7O3/c29-11-13-5-8-16(9-13)27-12-23-18-19(24-15-6-7-15)25-21(26-20(18)27)22-10-14-3-1-2-4-17(14)28(30)31/h1-5,8,10,12-13,15-16,29H,6-7,9,11H2,(H,24,25,26)/b22-10+/t13-,16+/m1/s1
InChIKey
VTGPTSVSVKOQSM-RFQDXVDLSA-N
Compound name
[(1S,4R)-4-[6-(cyclopropylamino)-2-[(E)-(2-nitrophenyl)methylideneamino]purin-9-yl]cyclopent-2-en-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.1706 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.17788 191.9
[M+Na]+ 442.15982 199.3
[M-H]- 418.16332 201.7
[M+NH4]+ 437.20442 195.0
[M+K]+ 458.13376 186.9
[M+H-H2O]+ 402.16786 186.2
[M+HCOO]- 464.16880 214.6
[M+CH3COO]- 478.18445 225.1
[M+Na-2H]- 440.14527 197.2
[M]+ 419.17005 193.2
[M]- 419.17115 193.2
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.