CID 171364438

Azd8421

Structural Information

Molecular Formula
C18H32N8O3S
SMILES
CC[C@@H]([C@@H](C)O)NC1=NC(=C2C(=N1)N(C=N2)CC)N[C@H]3CCN(C3)S(=O)(=O)NCC
InChI
InChI=1S/C18H32N8O3S/c1-5-14(12(4)27)22-18-23-16(15-17(24-18)25(7-3)11-19-15)21-13-8-9-26(10-13)30(28,29)20-6-2/h11-14,20,27H,5-10H2,1-4H3,(H2,21,22,23,24)/t12-,13+,14+/m1/s1
InChIKey
ROGNUCVYDNPNJI-RDBSUJKOSA-N
Compound name
(3S)-N-ethyl-3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]pyrrolidine-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.2318 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.23908 201.5
[M+Na]+ 463.22102 206.7
[M-H]- 439.22452 202.8
[M+NH4]+ 458.26562 208.2
[M+K]+ 479.19496 202.8
[M+H-H2O]+ 423.22906 193.2
[M+HCOO]- 485.23000 212.2
[M+CH3COO]- 499.24565 233.8
[M+Na-2H]- 461.20647 201.3
[M]+ 440.23125 205.0
[M]- 440.23235 205.0
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.