CID 9577968

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-JTOYJDTJSA-N
Compound name
4-[[3-[[(E)-butan-2-ylideneamino]oxycarbonylamino]-4-methylphenyl]carbamoyloxy]butyl N-[3-[[(E)-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 249.2
[M+Na]+ 635.28002 246.7
[M-H]- 611.28352 256.7
[M+NH4]+ 630.32462 256.6
[M+K]+ 651.25396 249.2
[M+H-H2O]+ 595.28806 236.4
[M+HCOO]- 657.28900 249.4
[M+CH3COO]- 671.30465 281.4
[M+Na-2H]- 633.26547 244.7
[M]+ 612.29025 256.7
[M]- 612.29135 256.7
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

No patent data available for this compound.