PubChemLite - 1293915-42-0 (C39H39ClN8O5)

Structural Information

Molecular Formula

SMILES

COCCN(CCOC)C(=O)CCCC#CC1=C2C(=CC=C1)N=C(N(C2=O)CC3=CC=CC=C3Cl)CN4C5=NC=NC(=C5C(=N4)C6=CC(=CC=C6)O)N

InChI

InChI=1S/C39H39ClN8O5/c1-52-20-18-46(19-21-53-2)33(50)17-5-3-4-10-26-12-9-16-31-34(26)39(51)47(23-28-11-6-7-15-30(28)40)32(44-31)24-48-38-35(37(41)42-25-43-38)36(45-48)27-13-8-14-29(49)22-27/h6-9,11-16,22,25,49H,3,5,17-21,23-24H2,1-2H3,(H2,41,42,43)

InChIKey

UBLOHCIYTDRGJH-UHFFFAOYSA-N

Compound name

6-[2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-5-yl]-N,N-bis(2-methoxyethyl)hex-5-ynamide

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]+	735.28048	266.8
[M+Na]+	757.26242	273.0
[M-H]-	733.26592	267.2
[M+NH4]+	752.30702	257.8
[M+K]+	773.23636	261.8
[M+H-H2O]+	717.27046	244.4
[M+HCOO]-	779.27140	267.6
[M+CH3COO]-	793.28705	265.5
[M+Na-2H]-	755.24787	261.8
[M]+	734.27265	268.8
[M]-	734.27375	268.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

735.28048

266.8

[M+Na]+

757.26242

273.0

[M-H]-

733.26592

267.2

[M+NH4]+

752.30702

257.8

[M+K]+

773.23636

261.8

[M+H-H2O]+

717.27046

244.4

[M+HCOO]-

779.27140

267.6

[M+CH3COO]-

793.28705

265.5

[M+Na-2H]-

755.24787

261.8

[M]+

734.27265

268.8

[M]-

734.27375

268.8

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

1293915-42-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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