Chebi:144377 (C23H26N2O4)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC)OC(=O)C

InChI

InChI=1S/C23H26N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-9,14,21,24H,10-13H2,1-3H3/t14-,21+,22+,23+/m1/s1

InChIKey

YBXUUELSZBVEKX-HZTRNQAASA-N

Compound name

methyl (1R,12S,19R)-12-[(1R)-1-acetyloxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-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]+	395.196546	196.0
[M+Na]+	417.178488	201.2
[M-H]-	393.181994	198.3
[M+NH4]+	412.223093	214.5
[M+K]+	433.152428	196.6
[M+H-H2O]+	377.186530	188.0
[M+HCOO]-	439.187471	204.5
[M+CH3COO]-	453.203121	203.6
[M+Na-2H]-	415.163936	195.1
[M]+	394.18872142	196.6
[M]-	394.18981858	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.196546

196.0

[M+Na]+

417.178488

201.2

[M-H]-

393.181994

198.3

[M+NH4]+

412.223093

214.5

[M+K]+

433.152428

196.6

[M+H-H2O]+

377.186530

188.0

[M+HCOO]-

439.187471

204.5

[M+CH3COO]-

453.203121

203.6

[M+Na-2H]-

415.163936

195.1

[M]+

394.18872142

196.6

[M]-

394.18981858

196.6

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

Chebi:144377

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe