PubChemLite - Schembl5346992 (C31H41N5O3)

Structural Information

Molecular Formula

SMILES

CC#CCN1C(=O)[C@@H](NC(=O)C12CCN(CC2)CC3=C(N(N=C3C)C4=CC=CC=C4)C)[C@H](C5CCCCC5)O

InChI

InChI=1S/C31H41N5O3/c1-4-5-18-35-29(38)27(28(37)24-12-8-6-9-13-24)32-30(39)31(35)16-19-34(20-17-31)21-26-22(2)33-36(23(26)3)25-14-10-7-11-15-25/h7,10-11,14-15,24,27-28,37H,6,8-9,12-13,16-21H2,1-3H3,(H,32,39)/t27-,28-/m0/s1

InChIKey

ZMVJLQOYSHQYOD-NSOVKSMOSA-N

Compound name

(3S)-1-but-2-ynyl-3-[(S)-cyclohexyl(hydroxy)methyl]-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

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]+	532.32818	228.1
[M+Na]+	554.31012	231.8
[M-H]-	530.31362	227.4
[M+NH4]+	549.35472	227.2
[M+K]+	570.28406	219.4
[M+H-H2O]+	514.31816	208.1
[M+HCOO]-	576.31910	224.1
[M+CH3COO]-	590.33475	227.9
[M+Na-2H]-	552.29557	217.0
[M]+	531.32035	212.2
[M]-	531.32145	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.32818

228.1

[M+Na]+

554.31012

231.8

[M-H]-

530.31362

227.4

[M+NH4]+

549.35472

227.2

[M+K]+

570.28406

219.4

[M+H-H2O]+

514.31816

208.1

[M+HCOO]-

576.31910

224.1

[M+CH3COO]-

590.33475

227.9

[M+Na-2H]-

552.29557

217.0

[M]+

531.32035

212.2

[M]-

531.32145

212.2

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

Schembl5346992

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe