PubChemLite - 147504-94-7 (C36H44N2O18)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C

InChI

InChI=1S/C36H44N2O18/c1-23-7-9-29(37(15-33(43)53-19-49-25(3)39)16-34(44)54-20-50-26(4)40)31(13-23)47-11-12-48-32-14-24(2)8-10-30(32)38(17-35(45)55-21-51-27(5)41)18-36(46)56-22-52-28(6)42/h7-10,13-14H,11-12,15-22H2,1-6H3

InChIKey

HEOJVQZWOLQUDR-UHFFFAOYSA-N

Compound name

acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]-4-methylanilino]acetate

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]+	793.26618	283.1
[M+Na]+	815.24812	296.6
[M-H]-	791.25162	300.7
[M+NH4]+	810.29272	312.7
[M+K]+	831.22206	289.6
[M+H-H2O]+	775.25616	292.7
[M+HCOO]-	837.25710	284.3
[M+CH3COO]-	851.27275	298.2
[M+Na-2H]-	813.23357	273.1
[M]+	792.25835	289.9
[M]-	792.25945	289.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

793.26618

283.1

[M+Na]+

815.24812

296.6

[M-H]-

791.25162

300.7

[M+NH4]+

810.29272

312.7

[M+K]+

831.22206

289.6

[M+H-H2O]+

775.25616

292.7

[M+HCOO]-

837.25710

284.3

[M+CH3COO]-

851.27275

298.2

[M+Na-2H]-

813.23357

273.1

[M]+

792.25835

289.9

[M]-

792.25945

289.9

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

147504-94-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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