PubChemLite - Volasertib (C34H50N8O3)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1C(=O)N(C2=CN=C(N=C2N1C(C)C)NC3=C(C=C(C=C3)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)OC)C

InChI

InChI=1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25?,26?,28-/m1/s1

InChIKey

SXNJFOWDRLKDSF-XKHVUIRMSA-N

Compound name

N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]amino]-3-methoxybenzamide

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]+	619.40788	266.7
[M+Na]+	641.38982	267.6
[M-H]-	617.39332	271.8
[M+NH4]+	636.43442	255.9
[M+K]+	657.36376	258.0
[M+H-H2O]+	601.39786	251.9
[M+HCOO]-	663.39880	268.4
[M+CH3COO]-	677.41445	265.2
[M+Na-2H]-	639.37527	257.5
[M]+	618.40005	262.1
[M]-	618.40115	262.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.40788

266.7

[M+Na]+

641.38982

267.6

[M-H]-

617.39332

271.8

[M+NH4]+

636.43442

255.9

[M+K]+

657.36376

258.0

[M+H-H2O]+

601.39786

251.9

[M+HCOO]-

663.39880

268.4

[M+CH3COO]-

677.41445

265.2

[M+Na-2H]-

639.37527

257.5

[M]+

618.40005

262.1

[M]-

618.40115

262.1

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

Volasertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe