PubChemLite - 145131-50-6 (C29H39N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)NCC2(CCCC2)C3=CN(C4=C3C=C(C=C4)OC)C

InChI

InChI=1S/C29H39N3O2/c1-19(2)22-10-9-11-23(20(3)4)27(22)31-28(33)30-18-29(14-7-8-15-29)25-17-32(5)26-13-12-21(34-6)16-24(25)26/h9-13,16-17,19-20H,7-8,14-15,18H2,1-6H3,(H2,30,31,33)

InChIKey

DPRYHYOEYVGOGN-UHFFFAOYSA-N

Compound name

1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(5-methoxy-1-methylindol-3-yl)cyclopentyl]methyl]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]+	462.31151	217.2
[M+Na]+	484.29345	221.2
[M-H]-	460.29695	226.7
[M+NH4]+	479.33805	230.3
[M+K]+	500.26739	216.2
[M+H-H2O]+	444.30149	208.3
[M+HCOO]-	506.30243	235.9
[M+CH3COO]-	520.31808	242.7
[M+Na-2H]-	482.27890	212.1
[M]+	461.30368	219.4
[M]-	461.30478	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.31151

217.2

[M+Na]+

484.29345

221.2

[M-H]-

460.29695

226.7

[M+NH4]+

479.33805

230.3

[M+K]+

500.26739

216.2

[M+H-H2O]+

444.30149

208.3

[M+HCOO]-

506.30243

235.9

[M+CH3COO]-

520.31808

242.7

[M+Na-2H]-

482.27890

212.1

[M]+

461.30368

219.4

[M]-

461.30478

219.4

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

145131-50-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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