PubChemLite - Shp2-in-31 (C21H26Cl2N4O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H](C2(CCN(CC2)C3=C(C(=O)N(C(=N3)C)C4=C(C(=CC=C4)Cl)Cl)C)CO1)N

InChI

InChI=1S/C21H26Cl2N4O2/c1-12-19(26-9-7-21(8-10-26)11-29-13(2)18(21)24)25-14(3)27(20(12)28)16-6-4-5-15(22)17(16)23/h4-6,13,18H,7-11,24H2,1-3H3/t13-,18+/m0/s1

InChIKey

ABKATOFAZUIEJX-SCLBCKFNSA-N

Compound name

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-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]+	437.15056	206.7
[M+Na]+	459.13250	216.8
[M-H]-	435.13600	214.2
[M+NH4]+	454.17710	216.3
[M+K]+	475.10644	209.8
[M+H-H2O]+	419.14054	196.3
[M+HCOO]-	481.14148	210.8
[M+CH3COO]-	495.15713	214.7
[M+Na-2H]-	457.11795	202.1
[M]+	436.14273	206.9
[M]-	436.14383	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.15056

206.7

[M+Na]+

459.13250

216.8

[M-H]-

435.13600

214.2

[M+NH4]+

454.17710

216.3

[M+K]+

475.10644

209.8

[M+H-H2O]+

419.14054

196.3

[M+HCOO]-

481.14148

210.8

[M+CH3COO]-

495.15713

214.7

[M+Na-2H]-

457.11795

202.1

[M]+

436.14273

206.9

[M]-

436.14383

206.9

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

Shp2-in-31

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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