CID 135410952

(3e)-3-[6-(cyclopropylamino)-9-[(1r,4s)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-2-yl]imino-5-fluoro-indolin-2-one

Structural Information

Molecular Formula
C22H20FN7O2
SMILES
C1CC1NC2=C3C(=NC(=N2)/N=C/4\C5=C(C=CC(=C5)F)NC4=O)N(C=N3)[C@@H]6C[C@@H](C=C6)CO
InChI
InChI=1S/C22H20FN7O2/c23-12-2-6-16-15(8-12)17(21(32)26-16)27-22-28-19(25-13-3-4-13)18-20(29-22)30(10-24-18)14-5-1-11(7-14)9-31/h1-2,5-6,8,10-11,13-14,31H,3-4,7,9H2,(H2,25,26,27,28,29,32)/t11-,14+/m1/s1
InChIKey
WFOCJQHTDPNHHP-RISCZKNCSA-N
Compound name
(3E)-3-[6-(cyclopropylamino)-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-2-yl]imino-5-fluoro-1H-indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

433.16626 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.17354 200.3
[M+Na]+ 456.15548 211.4
[M-H]- 432.15898 208.3
[M+NH4]+ 451.20008 205.0
[M+K]+ 472.12942 200.8
[M+H-H2O]+ 416.16352 191.3
[M+HCOO]- 478.16446 217.4
[M+CH3COO]- 492.18011 208.2
[M+Na-2H]- 454.14093 197.6
[M]+ 433.16571 202.2
[M]- 433.16681 202.2
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.