PubChemLite - 68310-46-3 (C33H50N6O15)

Structural Information

Molecular Formula

SMILES

CCC(COC(=O)NCCCCC(C(=O)OC)N=C=O)(COC(=O)NCCCCC(C(=O)OC)N=C=O)COC(=O)NCCCCC(C(=O)OC)N=C=O

InChI

InChI=1S/C33H50N6O15/c1-5-33(18-52-30(46)34-15-9-6-12-24(37-21-40)27(43)49-2,19-53-31(47)35-16-10-7-13-25(38-22-41)28(44)50-3)20-54-32(48)36-17-11-8-14-26(39-23-42)29(45)51-4/h24-26H,5-20H2,1-4H3,(H,34,46)(H,35,47)(H,36,48)

InChIKey

SEHCMLWYKBQWST-UHFFFAOYSA-N

Compound name

methyl 6-[2,2-bis[(5-isocyanato-6-methoxy-6-oxohexyl)carbamoyloxymethyl]butoxycarbonylamino]-2-isocyanatohexanoate

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]+	771.34072	277.3
[M+Na]+	793.32266	294.9
[M-H]-	769.32616	302.7
[M+NH4]+	788.36726	303.2
[M+K]+	809.29660	288.7
[M+H-H2O]+	753.33070	279.9
[M+HCOO]-	815.33164	269.0
[M+CH3COO]-	829.34729	302.4
[M+Na-2H]-	791.30811	268.9
[M]+	770.33289	275.8
[M]-	770.33399	275.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

771.34072

277.3

[M+Na]+

793.32266

294.9

[M-H]-

769.32616

302.7

[M+NH4]+

788.36726

303.2

[M+K]+

809.29660

288.7

[M+H-H2O]+

753.33070

279.9

[M+HCOO]-

815.33164

269.0

[M+CH3COO]-

829.34729

302.4

[M+Na-2H]-

791.30811

268.9

[M]+

770.33289

275.8

[M]-

770.33399

275.8

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

68310-46-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe