CID 5494414

Olomoucine ii

Structural Information

Molecular Formula
C19H26N6O2
SMILES
CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3O
InChI
InChI=1S/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t14-/m1/s1
InChIKey
NDUVSANREQEDRE-CQSZACIVSA-N
Compound name
2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

163
Patents

370.21173 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.21901 189.3
[M+Na]+ 393.20095 196.0
[M-H]- 369.20445 190.1
[M+NH4]+ 388.24555 197.3
[M+K]+ 409.17489 190.3
[M+H-H2O]+ 353.20899 179.0
[M+HCOO]- 415.20993 206.1
[M+CH3COO]- 429.22558 221.1
[M+Na-2H]- 391.18640 191.8
[M]+ 370.21118 191.4
[M]- 370.21228 191.4
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