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 275.6
[M+Na]+ 908.55802 275.5
[M+NH4]+ 903.60262 277.6
[M+K]+ 924.53196 274.1
[M-H]- 884.56152 271.6
[M+Na-2H]- 906.54347 294.2
[M]+ 885.56825 276.3
[M]- 885.56935 276.3
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.