Brn 0869315 (C28H40N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC23CCC4C(C2CC1C5C3C(=O)OC5=O)(CCCC4(C)C(=O)N6CCNCC6)C

InChI

InChI=1S/C28H40N2O4/c1-16(2)18-15-28-9-6-19-26(3,20(28)14-17(18)21-22(28)24(32)34-23(21)31)7-5-8-27(19,4)25(33)30-12-10-29-11-13-30/h15-17,19-22,29H,5-14H2,1-4H3

InChIKey

GQEDUEVRRTXNBY-UHFFFAOYSA-N

Compound name

5,9-dimethyl-5-(piperazine-1-carbonyl)-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]+	469.306076	207.4
[M+Na]+	491.288018	207.1
[M-H]-	467.291524	206.1
[M+NH4]+	486.332623	222.4
[M+K]+	507.261958	202.3
[M+H-H2O]+	451.296060	195.0
[M+HCOO]-	513.297001	199.1
[M+CH3COO]-	527.312651	209.7
[M+Na-2H]-	489.273466	204.3
[M]+	468.29825142	200.2
[M]-	468.29934858	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.306076

207.4

[M+Na]+

491.288018

207.1

[M-H]-

467.291524

206.1

[M+NH4]+

486.332623

222.4

[M+K]+

507.261958

202.3

[M+H-H2O]+

451.296060

195.0

[M+HCOO]-

513.297001

199.1

[M+CH3COO]-

527.312651

209.7

[M+Na-2H]-

489.273466

204.3

[M]+

468.29825142

200.2

[M]-

468.29934858

200.2

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

Brn 0869315

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe