Schembl29536343 (C22H28N2O3)

Structural Information

Molecular Formula

SMILES

CC[C@H]1[C@H]2C[C@H]3[C@H]4C5(C[C@@H](C2[C@H]5OC(=O)C)N3[C@@H]1O)C6=CC=CC=C6N4C

InChI

InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/t12-,13+,16-,17-,18?,19-,20+,21+,22?/m0/s1

InChIKey

SRISWFJLVRCABV-QQTHMAAHSA-N

Compound name

[(9R,10S,12S,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate

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]+	369.217276	183.4
[M+Na]+	391.199218	187.0
[M-H]-	367.202724	180.3
[M+NH4]+	386.243823	204.5
[M+K]+	407.173158	181.2
[M+H-H2O]+	351.207260	174.9
[M+HCOO]-	413.208201	183.8
[M+CH3COO]-	427.223851	189.5
[M+Na-2H]-	389.184666	183.5
[M]+	368.20945142	185.9
[M]-	368.21054858	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.217276

183.4

[M+Na]+

391.199218

187.0

[M-H]-

367.202724

180.3

[M+NH4]+

386.243823

204.5

[M+K]+

407.173158

181.2

[M+H-H2O]+

351.207260

174.9

[M+HCOO]-

413.208201

183.8

[M+CH3COO]-

427.223851

189.5

[M+Na-2H]-

389.184666

183.5

[M]+

368.20945142

185.9

[M]-

368.21054858

185.9

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

Schembl29536343

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe