CID 124222436

2088518-50-5

Structural Information

Molecular Formula
C32H36ClN9O2S
SMILES
CC1=C(C=CC=N1)C2=C(SC3=C2C=C(C=C3)NC(=O)NCC(=O)NCCCN(C)[C@@H]4CCCN(C4)C5=NC=NC6=C5C=CN6)Cl
InChI
InChI=1S/C32H36ClN9O2S/c1-20-23(7-3-11-34-20)28-25-16-21(8-9-26(25)45-29(28)33)40-32(44)37-17-27(43)35-12-5-14-41(2)22-6-4-15-42(18-22)31-24-10-13-36-30(24)38-19-39-31/h3,7-11,13,16,19,22H,4-6,12,14-15,17-18H2,1-2H3,(H,35,43)(H,36,38,39)(H2,37,40,44)/t22-/m1/s1
InChIKey
XASXTBSHBDYHAT-JOCHJYFZSA-N
Compound name
2-[[2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophen-5-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

645.2401 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.24738 237.4
[M+Na]+ 668.22932 241.5
[M-H]- 644.23282 246.4
[M+NH4]+ 663.27392 237.4
[M+K]+ 684.20326 234.1
[M+H-H2O]+ 628.23736 226.8
[M+HCOO]- 690.23830 244.4
[M+CH3COO]- 704.25395 241.3
[M+Na-2H]- 666.21477 237.6
[M]+ 645.23955 242.7
[M]- 645.24065 242.7
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