CID 135410951

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

Structural Information

Molecular Formula
C22H21N7O2
SMILES
C1CC1NC2=C3C(=NC(=N2)/N=C/4\C5=CC=CC=C5NC4=O)N(C=N3)[C@@H]6C[C@@H](C=C6)CO
InChI
InChI=1S/C22H21N7O2/c30-10-12-5-8-14(9-12)29-11-23-18-19(24-13-6-7-13)27-22(28-20(18)29)26-17-15-3-1-2-4-16(15)25-21(17)31/h1-5,8,11-14,30H,6-7,9-10H2,(H2,24,25,26,27,28,31)/t12-,14+/m1/s1
InChIKey
GYFCSLRGTRHYJA-OCCSQVGLSA-N
Compound name
(3E)-3-[6-(cyclopropylamino)-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-2-yl]imino-1H-indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.17566 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.18294 197.7
[M+Na]+ 438.16488 208.1
[M-H]- 414.16838 206.7
[M+NH4]+ 433.20948 203.0
[M+K]+ 454.13882 198.2
[M+H-H2O]+ 398.17292 189.3
[M+HCOO]- 460.17386 216.0
[M+CH3COO]- 474.18951 205.9
[M+Na-2H]- 436.15033 196.3
[M]+ 415.17511 200.0
[M]- 415.17621 200.0
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.