Smr000263697 (C30H38N4O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC(=CC=C1)C(C)(C)NC(=O)NCC2=CC=C(C=C2)OC)NC(=O)NCC3=CC=C(C=C3)OC

InChI

InChI=1S/C30H38N4O4/c1-29(2,33-27(35)31-19-21-10-14-25(37-5)15-11-21)23-8-7-9-24(18-23)30(3,4)34-28(36)32-20-22-12-16-26(38-6)17-13-22/h7-18H,19-20H2,1-6H3,(H2,31,33,35)(H2,32,34,36)

InChIKey

PLPWQJDAIDZAJH-UHFFFAOYSA-N

Compound name

1-[(4-methoxyphenyl)methyl]-3-[2-[3-[2-[(4-methoxyphenyl)methylcarbamoylamino]propan-2-yl]phenyl]propan-2-yl]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]+	519.296576	227.7
[M+Na]+	541.278518	227.7
[M-H]-	517.282024	236.0
[M+NH4]+	536.323123	231.8
[M+K]+	557.252458	225.0
[M+H-H2O]+	501.286560	216.4
[M+HCOO]-	563.287501	247.6
[M+CH3COO]-	577.303151	256.4
[M+Na-2H]-	539.263966	230.3
[M]+	518.28875142	229.4
[M]-	518.28984858	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.296576

227.7

[M+Na]+

541.278518

227.7

[M-H]-

517.282024

236.0

[M+NH4]+

536.323123

231.8

[M+K]+

557.252458

225.0

[M+H-H2O]+

501.286560

216.4

[M+HCOO]-

563.287501

247.6

[M+CH3COO]-

577.303151

256.4

[M+Na-2H]-

539.263966

230.3

[M]+

518.28875142

229.4

[M]-

518.28984858

229.4

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

Smr000263697

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe