PubChemLite - Nsc666117 (C26H27NO9)

Structural Information

Molecular Formula

SMILES

CCOC(=O)N1C2=CC=CC=C2C(=C1OC(=O)OCC)/C(=C/C3=CC=C(C=C3)OC)/OC(=O)OCC

InChI

InChI=1S/C26H27NO9/c1-5-32-24(28)27-20-11-9-8-10-19(20)22(23(27)36-26(30)34-7-3)21(35-25(29)33-6-2)16-17-12-14-18(31-4)15-13-17/h8-16H,5-7H2,1-4H3/b21-16-

InChIKey

MWLIAWYPZMNZEM-PGMHBOJBSA-N

Compound name

ethyl 2-ethoxycarbonyloxy-3-[(Z)-1-ethoxycarbonyloxy-2-(4-methoxyphenyl)ethenyl]indole-1-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]+	498.17586	216.4
[M+Na]+	520.15780	221.6
[M-H]-	496.16130	222.8
[M+NH4]+	515.20240	224.3
[M+K]+	536.13174	221.1
[M+H-H2O]+	480.16584	206.7
[M+HCOO]-	542.16678	235.4
[M+CH3COO]-	556.18243	236.8
[M+Na-2H]-	518.14325	213.4
[M]+	497.16803	229.3
[M]-	497.16913	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.17586

216.4

[M+Na]+

520.15780

221.6

[M-H]-

496.16130

222.8

[M+NH4]+

515.20240

224.3

[M+K]+

536.13174

221.1

[M+H-H2O]+

480.16584

206.7

[M+HCOO]-

542.16678

235.4

[M+CH3COO]-

556.18243

236.8

[M+Na-2H]-

518.14325

213.4

[M]+

497.16803

229.3

[M]-

497.16913

229.3

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

Nsc666117

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe