Dtxsid601343912 (C21H22N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2[C@H]3C[C@@H]1[C@@]([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-QZQCDTMFSA-N

Compound name

methyl (1S,12S,13R,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]+	351.170336	178.7
[M+Na]+	373.152278	184.4
[M-H]-	349.155784	175.4
[M+NH4]+	368.196883	198.1
[M+K]+	389.126218	177.6
[M+H-H2O]+	333.160320	169.3
[M+HCOO]-	395.161261	183.1
[M+CH3COO]-	409.176911	185.8
[M+Na-2H]-	371.137726	184.3
[M]+	350.16251142	180.9
[M]-	350.16360858	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.170336

178.7

[M+Na]+

373.152278

184.4

[M-H]-

349.155784

175.4

[M+NH4]+

368.196883

198.1

[M+K]+

389.126218

177.6

[M+H-H2O]+

333.160320

169.3

[M+HCOO]-

395.161261

183.1

[M+CH3COO]-

409.176911

185.8

[M+Na-2H]-

371.137726

184.3

[M]+

350.16251142

180.9

[M]-

350.16360858

180.9

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

Dtxsid601343912

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe