PubChemLite - 58893-14-4 (C27H41N3O)

Structural Information

Molecular Formula

SMILES

CCC(C)C1CC2C3C4(CC(C1C4O)N2CCN5CCCCC5)C6=CC=CC=C6N3C

InChI

InChI=1S/C27H41N3O/c1-4-18(2)19-16-22-25-27(20-10-6-7-11-21(20)28(25)3)17-23(24(19)26(27)31)30(22)15-14-29-12-8-5-9-13-29/h6-7,10-11,18-19,22-26,31H,4-5,8-9,12-17H2,1-3H3

InChIKey

SUELAGWTBYZFJK-UHFFFAOYSA-N

Compound name

14-butan-2-yl-3-methyl-16-(2-piperidin-1-ylethyl)-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol

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]+	424.33223	209.7
[M+Na]+	446.31417	211.5
[M-H]-	422.31767	209.0
[M+NH4]+	441.35877	224.8
[M+K]+	462.28811	203.8
[M+H-H2O]+	406.32221	199.0
[M+HCOO]-	468.32315	209.9
[M+CH3COO]-	482.33880	213.7
[M+Na-2H]-	444.29962	202.8
[M]+	423.32440	204.7
[M]-	423.32550	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.33223

209.7

[M+Na]+

446.31417

211.5

[M-H]-

422.31767

209.0

[M+NH4]+

441.35877

224.8

[M+K]+

462.28811

203.8

[M+H-H2O]+

406.32221

199.0

[M+HCOO]-

468.32315

209.9

[M+CH3COO]-

482.33880

213.7

[M+Na-2H]-

444.29962

202.8

[M]+

423.32440

204.7

[M]-

423.32550

204.7

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

58893-14-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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