79087-63-1 (C24H30N2O3)

Structural Information

Molecular Formula

SMILES

CCCCOC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)C

InChI

InChI=1S/C24H30N2O3/c1-3-4-11-28-24(27)20-14-29-15(2)19-13-26-10-9-17-16-7-5-6-8-21(16)25-23(17)22(26)12-18(19)20/h5-8,14-15,18-19,22,25H,3-4,9-13H2,1-2H3/t15-,18-,19+,22-/m0/s1

InChIKey

RXICPMUOPKUHHL-XCRNZQRYSA-N

Compound name

butyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate

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]+	395.232926	196.7
[M+Na]+	417.214868	202.1
[M-H]-	393.218374	198.9
[M+NH4]+	412.259473	208.7
[M+K]+	433.188808	196.3
[M+H-H2O]+	377.222910	187.0
[M+HCOO]-	439.223851	204.1
[M+CH3COO]-	453.239501	203.7
[M+Na-2H]-	415.200316	196.7
[M]+	394.22510142	195.7
[M]-	394.22619858	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.232926

196.7

[M+Na]+

417.214868

202.1

[M-H]-

393.218374

198.9

[M+NH4]+

412.259473

208.7

[M+K]+

433.188808

196.3

[M+H-H2O]+

377.222910

187.0

[M+HCOO]-

439.223851

204.1

[M+CH3COO]-

453.239501

203.7

[M+Na-2H]-

415.200316

196.7

[M]+

394.22510142

195.7

[M]-

394.22619858

195.7

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

79087-63-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe