CID 163224105

Stx-721

Structural Information

Molecular Formula
C32H35ClN6O3
SMILES
C[C@@]1(CCCN1C(=O)/C=C/CN(C)C)C#CC2=C(C=CN=C2)C3=C(C4=C(N3)CCNC4=O)NC5=C(C(=CC=C5)Cl)OC
InChI
InChI=1S/C32H35ClN6O3/c1-32(14-7-19-39(32)26(40)10-6-18-38(2)3)15-11-21-20-34-16-12-22(21)28-29(27-24(36-28)13-17-35-31(27)41)37-25-9-5-8-23(33)30(25)42-4/h5-6,8-10,12,16,20,36-37H,7,13-14,17-19H2,1-4H3,(H,35,41)/b10-6+/t32-/m1/s1
InChIKey
UMSJPISUMQOUKS-LMZGTLAXSA-N
Compound name
3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2-methylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

586.2459 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.25318 238.0
[M+Na]+ 609.23512 247.7
[M+NH4]+ 604.27972 239.2
[M+K]+ 625.20906 239.2
[M-H]- 585.23862 233.9
[M+Na-2H]- 607.22057 239.0
[M]+ 586.24535 237.4
[M]- 586.24645 237.4
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

patents stripe