PubChemLite - Stx-721 (C32H35ClN6O3)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	587.25318	241.6
[M+Na]+	609.23512	248.0
[M-H]-	585.23862	243.9
[M+NH4]+	604.27972	243.6
[M+K]+	625.20906	235.4
[M+H-H2O]+	569.24316	223.5
[M+HCOO]-	631.24410	242.7
[M+CH3COO]-	645.25975	243.0
[M+Na-2H]-	607.22057	232.5
[M]+	586.24535	234.4
[M]-	586.24645	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.25318

241.6

[M+Na]+

609.23512

248.0

[M-H]-

585.23862

243.9

[M+NH4]+

604.27972

243.6

[M+K]+

625.20906

235.4

[M+H-H2O]+

569.24316

223.5

[M+HCOO]-

631.24410

242.7

[M+CH3COO]-

645.25975

243.0

[M+Na-2H]-

607.22057

232.5

[M]+

586.24535

234.4

[M]-

586.24645

234.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Stx-721

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe