PubChemLite - 145131-31-3 (C30H39N3O)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)NCC(CC=C)(CC=C)C2=CN(C3=CC=CC=C32)C

InChI

InChI=1S/C30H39N3O/c1-8-17-30(18-9-2,26-19-33(7)27-16-11-10-13-25(26)27)20-31-29(34)32-28-23(21(3)4)14-12-15-24(28)22(5)6/h8-16,19,21-22H,1-2,17-18,20H2,3-7H3,(H2,31,32,34)

InChIKey

MGIWDILGMRSILY-UHFFFAOYSA-N

Compound name

1-[2,6-di(propan-2-yl)phenyl]-3-[2-(1-methylindol-3-yl)-2-prop-2-enylpent-4-enyl]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]+	458.31661	221.7
[M+Na]+	480.29855	225.5
[M-H]-	456.30205	227.3
[M+NH4]+	475.34315	231.4
[M+K]+	496.27249	218.5
[M+H-H2O]+	440.30659	212.3
[M+HCOO]-	502.30753	239.2
[M+CH3COO]-	516.32318	245.3
[M+Na-2H]-	478.28400	218.4
[M]+	457.30878	224.7
[M]-	457.30988	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.31661

221.7

[M+Na]+

480.29855

225.5

[M-H]-

456.30205

227.3

[M+NH4]+

475.34315

231.4

[M+K]+

496.27249

218.5

[M+H-H2O]+

440.30659

212.3

[M+HCOO]-

502.30753

239.2

[M+CH3COO]-

516.32318

245.3

[M+Na-2H]-

478.28400

218.4

[M]+

457.30878

224.7

[M]-

457.30988

224.7

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

145131-31-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe