Brn 0872025 (C30H44N2O5)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC23CCC4C(C2CC1C5C3C(=O)OC5=O)(CCCC4(C)C(=O)N6CCN(CC6)CCO)C

InChI

InChI=1S/C30H44N2O5/c1-18(2)20-17-30-9-6-21-28(3,22(30)16-19(20)23-24(30)26(35)37-25(23)34)7-5-8-29(21,4)27(36)32-12-10-31(11-13-32)14-15-33/h17-19,21-24,33H,5-16H2,1-4H3

InChIKey

XJQVMDWQJUSDTN-UHFFFAOYSA-N

Compound name

5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-5,9-dimethyl-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-14,16-dione

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]+	513.332276	217.7
[M+Na]+	535.314218	217.0
[M-H]-	511.317724	216.2
[M+NH4]+	530.358823	231.0
[M+K]+	551.288158	212.9
[M+H-H2O]+	495.322260	205.6
[M+HCOO]-	557.323201	208.7
[M+CH3COO]-	571.338851	219.4
[M+Na-2H]-	533.299666	213.9
[M]+	512.32445142	213.0
[M]-	512.32554858	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.332276

217.7

[M+Na]+

535.314218

217.0

[M-H]-

511.317724

216.2

[M+NH4]+

530.358823

231.0

[M+K]+

551.288158

212.9

[M+H-H2O]+

495.322260

205.6

[M+HCOO]-

557.323201

208.7

[M+CH3COO]-

571.338851

219.4

[M+Na-2H]-

533.299666

213.9

[M]+

512.32445142

213.0

[M]-

512.32554858

213.0

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

Brn 0872025

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe