Ns00042305 (C22H26N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3N(C5=CC=CC=C45)C)(CO)C(=O)OC

InChI

InChI=1S/C22H26N2O3/c1-4-13-11-24-18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23(2)20(15)18/h4-8,16,18-19,25H,9-12H2,1-3H3/b13-4-/t16-,18-,19-,22?/m0/s1

InChIKey

IWEYXWIPVZEVPT-LQTKWWQISA-N

Compound name

methyl (1S,12S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-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]+	367.201616	185.7
[M+Na]+	389.183558	191.4
[M-H]-	365.187064	182.5
[M+NH4]+	384.228163	204.8
[M+K]+	405.157498	185.1
[M+H-H2O]+	349.191600	176.4
[M+HCOO]-	411.192541	189.4
[M+CH3COO]-	425.208191	192.5
[M+Na-2H]-	387.169006	190.0
[M]+	366.19379142	189.1
[M]-	366.19488858	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.201616

185.7

[M+Na]+

389.183558

191.4

[M-H]-

365.187064

182.5

[M+NH4]+

384.228163

204.8

[M+K]+

405.157498

185.1

[M+H-H2O]+

349.191600

176.4

[M+HCOO]-

411.192541

189.4

[M+CH3COO]-

425.208191

192.5

[M+Na-2H]-

387.169006

190.0

[M]+

366.19379142

189.1

[M]-

366.19488858

189.1

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

Ns00042305

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe