PubChemLite - Bibw-22 (C30H43N7O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(C[C@@H](O1)C)C2=NC3=C(C(=NC(=N3)N4C[C@H](O[C@H](C4)C)C)N(CCO)CC(C)(C)O)N=C2C5=CC=CC=C5

InChI

InChI=1S/C30H43N7O4/c1-19-14-36(15-20(2)40-19)27-24(23-10-8-7-9-11-23)31-25-26(32-27)33-29(37-16-21(3)41-22(4)17-37)34-28(25)35(12-13-38)18-30(5,6)39/h7-11,19-22,38-39H,12-18H2,1-6H3/t19-,20+,21-,22+

InChIKey

JNHIGDFEPXMPAO-COPRSSIGSA-N

Compound name

1-[[2,7-bis[(2S,6R)-2,6-dimethylmorpholin-4-yl]-6-phenylpteridin-4-yl]-(2-hydroxyethyl)amino]-2-methylpropan-2-ol

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]+	566.34493	252.3
[M+Na]+	588.32687	254.9
[M-H]-	564.33037	256.5
[M+NH4]+	583.37147	244.7
[M+K]+	604.30081	250.2
[M+H-H2O]+	548.33491	236.5
[M+HCOO]-	610.33585	251.5
[M+CH3COO]-	624.35150	253.3
[M+Na-2H]-	586.31232	248.5
[M]+	565.33710	250.4
[M]-	565.33820	250.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.34493

252.3

[M+Na]+

588.32687

254.9

[M-H]-

564.33037

256.5

[M+NH4]+

583.37147

244.7

[M+K]+

604.30081

250.2

[M+H-H2O]+

548.33491

236.5

[M+HCOO]-

610.33585

251.5

[M+CH3COO]-

624.35150

253.3

[M+Na-2H]-

586.31232

248.5

[M]+

565.33710

250.4

[M]-

565.33820

250.4

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

Bibw-22

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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