CID 6610355

N9-isopropylolomoucine

Structural Information

Molecular Formula
C17H22N6O
SMILES
CC(C)N1C=NC2=C(N=C(N=C21)NCCO)NCC3=CC=CC=C3
InChI
InChI=1S/C17H22N6O/c1-12(2)23-11-20-14-15(19-10-13-6-4-3-5-7-13)21-17(18-8-9-24)22-16(14)23/h3-7,11-12,24H,8-10H2,1-2H3,(H2,18,19,21,22)
InChIKey
WHDJEAZLMYPLGL-UHFFFAOYSA-N
Compound name
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

406
Patents

326.18552 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19280 176.7
[M+Na]+ 349.17474 184.4
[M-H]- 325.17824 178.5
[M+NH4]+ 344.21934 187.0
[M+K]+ 365.14868 178.5
[M+H-H2O]+ 309.18278 166.1
[M+HCOO]- 371.18372 196.5
[M+CH3COO]- 385.19937 186.1
[M+Na-2H]- 347.16019 182.3
[M]+ 326.18497 178.7
[M]- 326.18607 178.7
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