CID 210332

Reversine

Structural Information

Molecular Formula
C21H27N7O
SMILES
C1CCC(CC1)NC2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)N5CCOCC5
InChI
InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
InChIKey
ZFLJHSQHILSNCM-UHFFFAOYSA-N
Compound name
6-N-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

110
References

559
Patents

393.22772 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.23500 189.3
[M+Na]+ 416.21694 192.2
[M-H]- 392.22044 194.2
[M+NH4]+ 411.26154 192.4
[M+K]+ 432.19088 185.2
[M+H-H2O]+ 376.22498 175.3
[M+HCOO]- 438.22592 200.2
[M+CH3COO]- 452.24157 194.9
[M+Na-2H]- 414.20239 192.7
[M]+ 393.22717 180.8
[M]- 393.22827 180.8
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

patents stripe