CID 9576194

Einecs 265-446-2

Structural Information

Molecular Formula
C30H40N6O8
SMILES
CC/C(=N/OC(=O)NC1=CC(=CC=C1)N(C)C(=O)OCCC(C)OC(=O)N(C)C2=CC=CC(=C2)NC(=O)O/N=C(\C)/CC)/C
InChI
InChI=1S/C30H40N6O8/c1-8-20(3)33-43-27(37)31-23-12-10-14-25(18-23)35(6)29(39)41-17-16-22(5)42-30(40)36(7)26-15-11-13-24(19-26)32-28(38)44-34-21(4)9-2/h10-15,18-19,22H,8-9,16-17H2,1-7H3,(H,31,37)(H,32,38)/b33-20+,34-21+
InChIKey
WJSFTUMQEYGGJK-ZLINXINUSA-N
Compound name
3-[[3-[[(E)-butan-2-ylideneamino]oxycarbonylamino]phenyl]-methylcarbamoyl]oxybutyl N-[3-[[(E)-butan-2-ylideneamino]oxycarbonylamino]phenyl]-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.2908 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.29808 249.9
[M+Na]+ 635.28002 245.9
[M-H]- 611.28352 261.8
[M+NH4]+ 630.32462 263.0
[M+K]+ 651.25396 251.6
[M+H-H2O]+ 595.28806 237.2
[M+HCOO]- 657.28900 243.5
[M+CH3COO]- 671.30465 284.6
[M+Na-2H]- 633.26547 244.4
[M]+ 612.29025 234.4
[M]- 612.29135 234.4
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.