PubChemLite - Bms-813160 (C25H40N8O2)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@@H](C2=O)NC3=NC=NC4=CC(=NN43)C(C)(C)C)NC(C)(C)C

InChI

InChI=1S/C25H40N8O2/c1-15(34)28-18-12-16(30-25(5,6)7)8-9-19(18)32-11-10-17(22(32)35)29-23-27-14-26-21-13-20(24(2,3)4)31-33(21)23/h13-14,16-19,30H,8-12H2,1-7H3,(H,28,34)(H,26,27,29)/t16-,17+,18-,19+/m1/s1

InChIKey

CMVHFGNTABZQJU-HCXYKTFWSA-N

Compound name

N-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(7-tert-butylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide

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]+	485.33470	222.6
[M+Na]+	507.31664	225.7
[M-H]-	483.32014	227.5
[M+NH4]+	502.36124	227.4
[M+K]+	523.29058	221.2
[M+H-H2O]+	467.32468	212.5
[M+HCOO]-	529.32562	233.0
[M+CH3COO]-	543.34127	248.0
[M+Na-2H]-	505.30209	220.9
[M]+	484.32687	220.3
[M]-	484.32797	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.33470

222.6

[M+Na]+

507.31664

225.7

[M-H]-

483.32014

227.5

[M+NH4]+

502.36124

227.4

[M+K]+

523.29058

221.2

[M+H-H2O]+

467.32468

212.5

[M+HCOO]-

529.32562

233.0

[M+CH3COO]-

543.34127

248.0

[M+Na-2H]-

505.30209

220.9

[M]+

484.32687

220.3

[M]-

484.32797

220.3

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

Bms-813160

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe