CID 109292

68310-46-3

Structural Information

Molecular Formula
C33H50N6O15
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

compound 2d structure
1
Annotation Hits

0
References

9
Patents

770.33344 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.34072 269.6
[M+Na]+ 793.32266 284.9
[M+NH4]+ 788.36726 286.7
[M+K]+ 809.29660 284.1
[M-H]- 769.32616 288.4
[M+Na-2H]- 791.30811 280.2
[M]+ 770.33289 279.7
[M]- 770.33399 279.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe