Schembl31427553 (C22H28N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2CC[C@@]34[C@@]2(CC[C@@H]1[C@H]3C(=O)OC)N(C5=C4C=C(C=C5)OC)C

InChI

InChI=1S/C22H28N2O3/c1-5-14-13-24-11-10-21-17-12-15(26-3)6-7-18(17)23(2)22(21,24)9-8-16(14)19(21)20(25)27-4/h5-7,12,16,19H,8-11,13H2,1-4H3/b14-5-/t16-,19-,21-,22-/m0/s1

InChIKey

LEWDAIUYDSBFND-FEPZMWHTSA-N

Compound name

methyl (1R,9R,12R,13E,18R)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-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]+	369.217276	194.9
[M+Na]+	391.199218	205.0
[M-H]-	367.202724	199.3
[M+NH4]+	386.243823	215.1
[M+K]+	407.173158	195.4
[M+H-H2O]+	351.207260	190.4
[M+HCOO]-	413.208201	202.1
[M+CH3COO]-	427.223851	202.4
[M+Na-2H]-	389.184666	196.3
[M]+	368.20945142	196.0
[M]-	368.21054858	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.217276

194.9

[M+Na]+

391.199218

205.0

[M-H]-

367.202724

199.3

[M+NH4]+

386.243823

215.1

[M+K]+

407.173158

195.4

[M+H-H2O]+

351.207260

190.4

[M+HCOO]-

413.208201

202.1

[M+CH3COO]-

427.223851

202.4

[M+Na-2H]-

389.184666

196.3

[M]+

368.20945142

196.0

[M]-

368.21054858

196.0

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

Schembl31427553

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe