CID 21156006

68426-00-6

Structural Information

Molecular Formula
C45H75N9O9
SMILES
CC(=NOC(=O)NC1CC(CC(C1)(C)CN2C(=O)N(C(=O)N(C2=O)CC3(CC(CC(C3)(C)C)NC(=O)ON=C(C)C)C)CC4(CC(CC(C4)(C)C)NC(=O)ON=C(C)C)C)(C)C)C
InChI
InChI=1S/C45H75N9O9/c1-28(2)49-61-34(55)46-31-16-40(7,8)22-43(13,19-31)25-52-37(58)53(26-44(14)20-32(17-41(9,10)23-44)47-35(56)62-50-29(3)4)39(60)54(38(52)59)27-45(15)21-33(18-42(11,12)24-45)48-36(57)63-51-30(5)6/h31-33H,16-27H2,1-15H3,(H,46,55)(H,47,56)(H,48,57)
InChIKey
IWLXSRAMOWLNEW-UHFFFAOYSA-N
Compound name
(propan-2-ylideneamino) N-[3,3,5-trimethyl-5-[[2,4,6-trioxo-3,5-bis[[1,3,3-trimethyl-5-[(propan-2-ylideneamino)oxycarbonylamino]cyclohexyl]methyl]-1,3,5-triazinan-1-yl]methyl]cyclohexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

885.5688 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.57608 266.9
[M+Na]+ 908.55802 270.5
[M-H]- 884.56152 265.8
[M+NH4]+ 903.60262 268.0
[M+K]+ 924.53196 249.8
[M+H-H2O]+ 868.56606 248.1
[M+HCOO]- 930.56700 269.1
[M+CH3COO]- 944.58265 330.9
[M+Na-2H]- 906.54347 298.0
[M]+ 885.56825 289.9
[M]- 885.56935 289.9
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.