PubChemLite - 97669-58-4 (C26H33N5O3)

Structural Information

Molecular Formula

SMILES

CCC(=O)N1C2CCC1CN(C2)CC/C(=N/NC(=O)NC3=CC=C(C=C3)OC)/C4=CC=CC=C4

InChI

InChI=1S/C26H33N5O3/c1-3-25(32)31-21-11-12-22(31)18-30(17-21)16-15-24(19-7-5-4-6-8-19)28-29-26(33)27-20-9-13-23(34-2)14-10-20/h4-10,13-14,21-22H,3,11-12,15-18H2,1-2H3,(H2,27,29,33)/b28-24-

InChIKey

RHUROWIAOSPQOC-COOPMVRXSA-N

Compound name

1-(4-methoxyphenyl)-3-[(Z)-[1-phenyl-3-(8-propanoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propylidene]amino]urea

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]+	464.26561	210.7
[M+Na]+	486.24755	210.6
[M-H]-	462.25105	216.7
[M+NH4]+	481.29215	218.3
[M+K]+	502.22149	206.6
[M+H-H2O]+	446.25559	199.2
[M+HCOO]-	508.25653	226.9
[M+CH3COO]-	522.27218	244.1
[M+Na-2H]-	484.23300	210.0
[M]+	463.25778	209.1
[M]-	463.25888	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.26561

210.7

[M+Na]+

486.24755

210.6

[M-H]-

462.25105

216.7

[M+NH4]+

481.29215

218.3

[M+K]+

502.22149

206.6

[M+H-H2O]+

446.25559

199.2

[M+HCOO]-

508.25653

226.9

[M+CH3COO]-

522.27218

244.1

[M+Na-2H]-

484.23300

210.0

[M]+

463.25778

209.1

[M]-

463.25888

209.1

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

97669-58-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe