PubChemLite - Schembl14078582 (C35H44N4O6)

Structural Information

Molecular Formula

SMILES

CN([C@H]1CCCC[C@@H]1OCC2=CC=CC=C2)C(=O)CN3C(=CC(=N3)C(=O)O)C(=O)N(C)[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5

InChI

InChI=1S/C35H44N4O6/c1-37(28-17-9-11-19-31(28)44-23-25-13-5-3-6-14-25)33(40)22-39-30(21-27(36-39)35(42)43)34(41)38(2)29-18-10-12-20-32(29)45-24-26-15-7-4-8-16-26/h3-8,13-16,21,28-29,31-32H,9-12,17-20,22-24H2,1-2H3,(H,42,43)/t28-,29-,31-,32-/m0/s1

InChIKey

MUUWHVGXCOMQMC-ATVIEFTBSA-N

Compound name

1-[2-[methyl-[(1S,2S)-2-phenylmethoxycyclohexyl]amino]-2-oxoethyl]-5-[methyl-[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid

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]+	617.33338	242.6
[M+Na]+	639.31532	236.9
[M-H]-	615.31882	253.5
[M+NH4]+	634.35992	240.4
[M+K]+	655.28926	235.5
[M+H-H2O]+	599.32336	228.5
[M+HCOO]-	661.32430	252.8
[M+CH3COO]-	675.33995	269.3
[M+Na-2H]-	637.30077	233.8
[M]+	616.32555	239.0
[M]-	616.32665	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.33338

242.6

[M+Na]+

639.31532

236.9

[M-H]-

615.31882

253.5

[M+NH4]+

634.35992

240.4

[M+K]+

655.28926

235.5

[M+H-H2O]+

599.32336

228.5

[M+HCOO]-

661.32430

252.8

[M+CH3COO]-

675.33995

269.3

[M+Na-2H]-

637.30077

233.8

[M]+

616.32555

239.0

[M]-

616.32665

239.0

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

Schembl14078582

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe