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 268.6
[M+Na]+ 673.20172 271.6
[M-H]- 649.20522 283.4
[M+NH4]+ 668.24632 259.2
[M+K]+ 689.17566 274.7
[M+H-H2O]+ 633.20976 245.3
[M+HCOO]- 695.21070 288.2
[M+CH3COO]- 709.22635 291.0
[M+Na-2H]- 671.18717 262.0
[M]+ 650.21195 284.6
[M]- 650.21305 284.6
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.