CID 135410953

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

Structural Information

Molecular Formula
C23H23N7O2
SMILES
CC1=CC\2=C(C=C1)NC(=O)/C2=N/C3=NC(=C4C(=N3)N(C=N4)[C@@H]5C[C@@H](C=C5)CO)NC6CC6
InChI
InChI=1S/C23H23N7O2/c1-12-2-7-17-16(8-12)18(22(32)26-17)27-23-28-20(25-14-4-5-14)19-21(29-23)30(11-24-19)15-6-3-13(9-15)10-31/h2-3,6-8,11,13-15,31H,4-5,9-10H2,1H3,(H2,25,26,27,28,29,32)/t13-,15+/m1/s1
InChIKey
RAMKGHDFTJTBCT-HIFRSBDPSA-N
Compound name
(3E)-3-[6-(cyclopropylamino)-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-2-yl]imino-5-methyl-1H-indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

429.1913 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.19858 203.6
[M+Na]+ 452.18052 214.3
[M-H]- 428.18402 212.7
[M+NH4]+ 447.22512 208.5
[M+K]+ 468.15446 204.0
[M+H-H2O]+ 412.18856 195.4
[M+HCOO]- 474.18950 221.3
[M+CH3COO]- 488.20515 211.5
[M+Na-2H]- 450.16597 200.8
[M]+ 429.19075 206.6
[M]- 429.19185 206.6
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.