PubChemLite - Schembl13806902 (C33H34N4O6)

Structural Information

Molecular Formula

SMILES

C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)C(=O)NC3=CC=CC=C3OCC4=CC=CC=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C33H34N4O6/c38-31(34-25-15-7-9-17-29(25)42-21-23-11-3-1-4-12-23)20-37-28(19-27(36-37)33(40)41)32(39)35-26-16-8-10-18-30(26)43-22-24-13-5-2-6-14-24/h1-6,8,10-14,16,18-19,25,29H,7,9,15,17,20-22H2,(H,34,38)(H,35,39)(H,40,41)/t25-,29-/m0/s1

InChIKey

HMLIDRRTBIQZGC-SVEHJYQDSA-N

Compound name

1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[(2-phenylmethoxyphenyl)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]+	583.25514	232.7
[M+Na]+	605.23708	230.6
[M-H]-	581.24058	242.7
[M+NH4]+	600.28168	231.1
[M+K]+	621.21102	226.4
[M+H-H2O]+	565.24512	218.8
[M+HCOO]-	627.24606	246.8
[M+CH3COO]-	641.26171	256.9
[M+Na-2H]-	603.22253	229.0
[M]+	582.24731	230.2
[M]-	582.24841	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.25514

232.7

[M+Na]+

605.23708

230.6

[M-H]-

581.24058

242.7

[M+NH4]+

600.28168

231.1

[M+K]+

621.21102

226.4

[M+H-H2O]+

565.24512

218.8

[M+HCOO]-

627.24606

246.8

[M+CH3COO]-

641.26171

256.9

[M+Na-2H]-

603.22253

229.0

[M]+

582.24731

230.2

[M]-

582.24841

230.2

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

Schembl13806902

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe