PubChemLite - Cyclopropylmethyl cyclic urea (C31H35N5O3)

Structural Information

Molecular Formula

SMILES

C1CC1CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC4=C(C=C3)NN=C4N)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6

InChI

InChI=1S/C31H35N5O3/c32-30-24-15-23(13-14-25(24)33-34-30)19-36-27(17-21-9-5-2-6-10-21)29(38)28(37)26(16-20-7-3-1-4-8-20)35(31(36)39)18-22-11-12-22/h1-10,13-15,22,26-29,37-38H,11-12,16-19H2,(H3,32,33,34)/t26-,27-,28+,29+/m1/s1

InChIKey

UJHRDVYTQSYBGT-GKQHHHCTSA-N

Compound name

(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one

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]+	526.28128	229.8
[M+Na]+	548.26322	235.9
[M-H]-	524.26672	238.1
[M+NH4]+	543.30782	226.4
[M+K]+	564.23716	230.2
[M+H-H2O]+	508.27126	218.4
[M+HCOO]-	570.27220	240.4
[M+CH3COO]-	584.28785	233.5
[M+Na-2H]-	546.24867	224.9
[M]+	525.27345	226.1
[M]-	525.27455	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.28128

229.8

[M+Na]+

548.26322

235.9

[M-H]-

524.26672

238.1

[M+NH4]+

543.30782

226.4

[M+K]+

564.23716

230.2

[M+H-H2O]+

508.27126

218.4

[M+HCOO]-

570.27220

240.4

[M+CH3COO]-

584.28785

233.5

[M+Na-2H]-

546.24867

224.9

[M]+

525.27345

226.1

[M]-

525.27455

226.1

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

Cyclopropylmethyl cyclic urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe