PubChemLite - Schembl14078602 (C29H32N4O6)

Structural Information

Molecular Formula

SMILES

C=CCOC1=CC=CC=C1NC(=O)CN2C(=CC(=N2)C(=O)O)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4

InChI

InChI=1S/C29H32N4O6/c1-2-16-38-25-14-8-6-12-21(25)30-27(34)18-33-24(17-23(32-33)29(36)37)28(35)31-22-13-7-9-15-26(22)39-19-20-10-4-3-5-11-20/h2-6,8,10-12,14,17,22,26H,1,7,9,13,15-16,18-19H2,(H,30,34)(H,31,35)(H,36,37)/t22-,26-/m0/s1

InChIKey

DRRXTEYUYYNFFQ-NVQXNPDNSA-N

Compound name

1-[2-oxo-2-(2-prop-2-enoxyanilino)ethyl]-5-[[(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]+	533.23948	223.8
[M+Na]+	555.22142	223.0
[M-H]-	531.22492	231.3
[M+NH4]+	550.26602	225.0
[M+K]+	571.19536	218.8
[M+H-H2O]+	515.22946	211.3
[M+HCOO]-	577.23040	238.7
[M+CH3COO]-	591.24605	248.8
[M+Na-2H]-	553.20687	219.5
[M]+	532.23165	222.2
[M]-	532.23275	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.23948

223.8

[M+Na]+

555.22142

223.0

[M-H]-

531.22492

231.3

[M+NH4]+

550.26602

225.0

[M+K]+

571.19536

218.8

[M+H-H2O]+

515.22946

211.3

[M+HCOO]-

577.23040

238.7

[M+CH3COO]-

591.24605

248.8

[M+Na-2H]-

553.20687

219.5

[M]+

532.23165

222.2

[M]-

532.23275

222.2

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

Schembl14078602

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe