CID 72941762

3nm730m24e

Structural Information

Molecular Formula
C22H28ClN5O3S
SMILES
CC[C@H](CC1=C(C=CS1)Cl)NC2=C3C=CN(C3=NC=N2)[C@@H]4C[C@@H]([C@H]([C@H]4O)O)C(=O)NCC
InChI
InChI=1S/C22H28ClN5O3S/c1-3-12(9-17-15(23)6-8-32-17)27-20-13-5-7-28(21(13)26-11-25-20)16-10-14(18(29)19(16)30)22(31)24-4-2/h5-8,11-12,14,16,18-19,29-30H,3-4,9-10H2,1-2H3,(H,24,31)(H,25,26,27)/t12-,14+,16-,18-,19+/m1/s1
InChIKey
CKQOOYMMAAPDKH-QODLLSGVSA-N
Compound name
(1S,2R,3S,4R)-4-[4-[[(2R)-1-(3-chlorothiophen-2-yl)butan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.16013 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.16741 210.7
[M+Na]+ 500.14935 218.9
[M+NH4]+ 495.19395 215.6
[M+K]+ 516.12329 217.7
[M-H]- 476.15285 213.4
[M+Na-2H]- 498.13480 213.1
[M]+ 477.15958 212.9
[M]- 477.16068 212.9
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.