CID 105465

Einecs 266-755-5

Structural Information

Molecular Formula
C34H30N6O8
SMILES
CC1=C(C=C(C=C1)N2C(=O)N(C2=O)C3=CC(=C(C=C3)C)NC(=O)OC4=C(C=C(C=C4C)N=O)C)NC(=O)OC5=C(C=C(C=C5C)N=O)C
InChI
InChI=1S/C34H30N6O8/c1-17-7-9-25(15-27(17)35-31(41)47-29-19(3)11-23(37-45)12-20(29)4)39-33(43)40(34(39)44)26-10-8-18(2)28(16-26)36-32(42)48-30-21(5)13-24(38-46)14-22(30)6/h7-16H,1-6H3,(H,35,41)(H,36,42)
InChIKey
INSSUWNJBNOSED-UHFFFAOYSA-N
Compound name
(2,6-dimethyl-4-nitrosophenyl) N-[5-[3-[3-[(2,6-dimethyl-4-nitrosophenoxy)carbonylamino]-4-methylphenyl]-2,4-dioxo-1,3-diazetidin-1-yl]-2-methylphenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.2125 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.21978 268.9
[M+Na]+ 673.20172 277.4
[M+NH4]+ 668.24632 265.4
[M+K]+ 689.17566 273.1
[M-H]- 649.20522 273.9
[M+Na-2H]- 671.18717 271.9
[M]+ 650.21195 270.0
[M]- 650.21305 270.0
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

No patent data available for this compound.