28152-73-0 (C20H24N2O3)

Structural Information

Molecular Formula

SMILES

CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)O)O

InChI

InChI=1S/C20H24N2O3/c1-2-19-9-5-10-21-11-8-14-13-6-3-4-7-15(13)22(16(14)17(19)21)20(25,12-19)18(23)24/h3-4,6-7,17,25H,2,5,8-12H2,1H3,(H,23,24)/t17-,19+,20+/m1/s1

InChIKey

UXMCFEBDJVHVNH-HOJAQTOUSA-N

Compound name

(15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylic acid

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]+	341.185956	181.3
[M+Na]+	363.167898	188.3
[M-H]-	339.171404	180.9
[M+NH4]+	358.212503	200.6
[M+K]+	379.141838	182.0
[M+H-H2O]+	323.175940	172.2
[M+HCOO]-	385.176881	188.3
[M+CH3COO]-	399.192531	189.3
[M+Na-2H]-	361.153346	185.5
[M]+	340.17813142	179.8
[M]-	340.17922858	179.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.185956

181.3

[M+Na]+

363.167898

188.3

[M-H]-

339.171404

180.9

[M+NH4]+

358.212503

200.6

[M+K]+

379.141838

182.0

[M+H-H2O]+

323.175940

172.2

[M+HCOO]-

385.176881

188.3

[M+CH3COO]-

399.192531

189.3

[M+Na-2H]-

361.153346

185.5

[M]+

340.17813142

179.8

[M]-

340.17922858

179.8

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

28152-73-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe