PubChemLite - Methyl (1s,12s,14s,15e)-15-ethylidene-13-formyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate (C21H22N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=CC=CC=C45)(C=O)C(=O)OC

InChI

InChI=1S/C21H22N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,11,15,17-18,22H,8-10H2,1-2H3/b12-3-/t15-,17-,18-,21?/m0/s1

InChIKey

BRJNQOSDCDNITN-WBOATDDDSA-N

Compound name

methyl (1S,12S,14S,15E)-15-ethylidene-13-formyl-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]+	351.17034	178.7
[M+Na]+	373.15228	184.4
[M-H]-	349.15578	175.4
[M+NH4]+	368.19688	198.1
[M+K]+	389.12622	177.6
[M+H-H2O]+	333.16032	169.3
[M+HCOO]-	395.16126	183.1
[M+CH3COO]-	409.17691	185.8
[M+Na-2H]-	371.13773	184.3
[M]+	350.16251	180.9
[M]-	350.16361	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.17034

178.7

[M+Na]+

373.15228

184.4

[M-H]-

349.15578

175.4

[M+NH4]+

368.19688

198.1

[M+K]+

389.12622

177.6

[M+H-H2O]+

333.16032

169.3

[M+HCOO]-

395.16126

183.1

[M+CH3COO]-

409.17691

185.8

[M+Na-2H]-

371.13773

184.3

[M]+

350.16251

180.9

[M]-

350.16361

180.9

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

Methyl (1s,12s,14s,15e)-15-ethylidene-13-formyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe