PubChemLite - Nsc689142 (C29H31ClN2O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1CCC2C(C1)C3C(C4=C2C5=C(N4)C=CC=C5Cl)C(=O)N(C3=O)C6=CC=C(C=C6)OC

InChI

InChI=1S/C29H31ClN2O3/c1-29(2,3)15-8-13-18-19(14-15)23-25(26-22(18)24-20(30)6-5-7-21(24)31-26)28(34)32(27(23)33)16-9-11-17(35-4)12-10-16/h5-7,9-12,15,18-19,23,25,31H,8,13-14H2,1-4H3

InChIKey

LRGUPHYTUFAZBY-UHFFFAOYSA-N

Compound name

9-tert-butyl-15-chloro-4-(4-methoxyphenyl)-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-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]+	491.20961	227.0
[M+Na]+	513.19155	235.7
[M-H]-	489.19505	233.2
[M+NH4]+	508.23615	239.6
[M+K]+	529.16549	226.9
[M+H-H2O]+	473.19959	218.8
[M+HCOO]-	535.20053	230.4
[M+CH3COO]-	549.21618	233.6
[M+Na-2H]-	511.17700	221.8
[M]+	490.20178	228.9
[M]-	490.20288	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.20961

227.0

[M+Na]+

513.19155

235.7

[M-H]-

489.19505

233.2

[M+NH4]+

508.23615

239.6

[M+K]+

529.16549

226.9

[M+H-H2O]+

473.19959

218.8

[M+HCOO]-

535.20053

230.4

[M+CH3COO]-

549.21618

233.6

[M+Na-2H]-

511.17700

221.8

[M]+

490.20178

228.9

[M]-

490.20288

228.9

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

Nsc689142

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe