CID 9576599

70492-08-9

Structural Information

Molecular Formula
C45H59N9O12
SMILES
CC/C(=N/OC(=O)NC1=CC=CC(=C1C)NC(=O)OCC(COC(=O)NC2=C(C(=CC=C2)NC(=O)O/N=C(/CC)\C)C)(COC(=O)NC3=C(C(=CC=C3)NC(=O)O/N=C(/CC)\C)C)CC)/C
InChI
InChI=1S/C45H59N9O12/c1-11-27(5)52-64-42(58)49-36-21-15-18-33(30(36)8)46-39(55)61-24-45(14-4,25-62-40(56)47-34-19-16-22-37(31(34)9)50-43(59)65-53-28(6)12-2)26-63-41(57)48-35-20-17-23-38(32(35)10)51-44(60)66-54-29(7)13-3/h15-23H,11-14,24-26H2,1-10H3,(H,46,55)(H,47,56)(H,48,57)(H,49,58)(H,50,59)(H,51,60)/b52-27+,53-28+,54-29+
InChIKey
LPVSJGVWPGUZCZ-BRSWCIOPSA-N
Compound name
[(E)-butan-2-ylideneamino] N-[3-[2,2-bis[[3-[[(E)-butan-2-ylideneamino]oxycarbonylamino]-2-methylphenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

917.42834 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.43562 300.8
[M+Na]+ 940.41756 302.0
[M-H]- 916.42106 305.3
[M+NH4]+ 935.46216 303.8
[M+K]+ 956.39150 293.8
[M+H-H2O]+ 900.42560 279.0
[M+HCOO]- 962.42654 303.7
[M+CH3COO]- 976.44219 341.7
[M+Na-2H]- 938.40301 339.8
[M]+ 917.42779 337.5
[M]- 917.42889 337.5
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.