Ns00017299 (C23H28N2O10)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C(=C(N1)C=C2C(=C(C(=N2)OCC)CC(=O)OC)C(=O)OC)C(=O)OC)CC(=O)OC

InChI

InChI=1S/C23H28N2O10/c1-7-34-20-12(9-16(26)30-3)18(22(28)32-5)14(24-20)11-15-19(23(29)33-6)13(10-17(27)31-4)21(25-15)35-8-2/h11,24H,7-10H2,1-6H3

InChIKey

NTLVQYVMZAHTFU-UHFFFAOYSA-N

Compound name

methyl 5-ethoxy-2-[[5-ethoxy-3-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-2-yl]methylidene]-4-(2-methoxy-2-oxoethyl)pyrrole-3-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]+	493.181676	208.9
[M+Na]+	515.163618	214.4
[M-H]-	491.167124	212.8
[M+NH4]+	510.208223	216.5
[M+K]+	531.137558	214.5
[M+H-H2O]+	475.171660	201.5
[M+HCOO]-	537.172601	226.5
[M+CH3COO]-	551.188251	235.7
[M+Na-2H]-	513.149066	201.0
[M]+	492.17385142	221.9
[M]-	492.17494858	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.181676

208.9

[M+Na]+

515.163618

214.4

[M-H]-

491.167124

212.8

[M+NH4]+

510.208223

216.5

[M+K]+

531.137558

214.5

[M+H-H2O]+

475.171660

201.5

[M+HCOO]-

537.172601

226.5

[M+CH3COO]-

551.188251

235.7

[M+Na-2H]-

513.149066

201.0

[M]+

492.17385142

221.9

[M]-

492.17494858

221.9

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

Ns00017299

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe