CID 5491328

68225-48-9

Structural Information

Molecular Formula
C30H40N6O8
SMILES
CC/C(=N\OC(=O)NC1=C(C=CC(=C1)NC(=O)OCCCCOC(=O)NC2=CC(=C(C=C2)C)NC(=O)O/N=C(\CC)/C)C)/C
InChI
InChI=1S/C30H40N6O8/c1-7-21(5)35-43-29(39)33-25-17-23(13-11-19(25)3)31-27(37)41-15-9-10-16-42-28(38)32-24-14-12-20(4)26(18-24)34-30(40)44-36-22(6)8-2/h11-14,17-18H,7-10,15-16H2,1-6H3,(H,31,37)(H,32,38)(H,33,39)(H,34,40)/b35-21-,36-22-
InChIKey
LKCQSMUKTXREJC-XEMPJQOTSA-N
Compound name
4-[[3-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]-4-methylphenyl]carbamoyloxy]butyl N-[3-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]-4-methylphenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

612.2908 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.29808 245.9
[M+Na]+ 635.28002 277.3
[M+NH4]+ 630.32462 269.4
[M+K]+ 651.25396 270.9
[M-H]- 611.28352 272.8
[M+Na-2H]- 633.26547 246.0
[M]+ 612.29025 268.3
[M]- 612.29135 268.3
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.