PubChemLite - 89547-46-6 (C29H37N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N(C(=C2N=NC(=O)CCC3CCCCC3)O)CN4CCN(CC4)C5=CC=CC=C5

InChI

InChI=1S/C29H37N5O2/c1-22-12-14-26-25(20-22)28(31-30-27(35)15-13-23-8-4-2-5-9-23)29(36)34(26)21-32-16-18-33(19-17-32)24-10-6-3-7-11-24/h3,6-7,10-12,14,20,23,36H,2,4-5,8-9,13,15-19,21H2,1H3

InChIKey

SLNNCQTZEHVQIH-UHFFFAOYSA-N

Compound name

3-cyclohexyl-N-[2-hydroxy-5-methyl-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]iminopropanamide

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]+	488.30202	220.4
[M+Na]+	510.28396	221.8
[M-H]-	486.28746	229.2
[M+NH4]+	505.32856	225.0
[M+K]+	526.25790	214.9
[M+H-H2O]+	470.29200	206.1
[M+HCOO]-	532.29294	234.3
[M+CH3COO]-	546.30859	225.4
[M+Na-2H]-	508.26941	217.5
[M]+	487.29419	215.9
[M]-	487.29529	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.30202

220.4

[M+Na]+

510.28396

221.8

[M-H]-

486.28746

229.2

[M+NH4]+

505.32856

225.0

[M+K]+

526.25790

214.9

[M+H-H2O]+

470.29200

206.1

[M+HCOO]-

532.29294

234.3

[M+CH3COO]-

546.30859

225.4

[M+Na-2H]-

508.26941

217.5

[M]+

487.29419

215.9

[M]-

487.29529

215.9

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

89547-46-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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