CID 135416876

Brn 0738262

Structural Information

Molecular Formula
C18H22N8O10
SMILES
CC(=O)OC1C(=O)NC(=NNC(=O)CCCCC(=O)NN=C2NC(=O)C(C(=O)N2)OC(=O)C)NC1=O
InChI
InChI=1S/C18H22N8O10/c1-7(27)35-11-13(31)19-17(20-14(11)32)25-23-9(29)5-3-4-6-10(30)24-26-18-21-15(33)12(16(34)22-18)36-8(2)28/h11-12H,3-6H2,1-2H3,(H,23,29)(H,24,30)(H2,19,20,25,31,32)(H2,21,22,26,33,34)
InChIKey
ACBFRLBANOOXFM-UHFFFAOYSA-N
Compound name
[2-[[6-[2-(5-acetyloxy-4,6-dioxo-1,3-diazinan-2-ylidene)hydrazinyl]-6-oxohexanoyl]hydrazinylidene]-4,6-dioxo-1,3-diazinan-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.14587 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.15315 205.4
[M+Na]+ 533.13509 207.0
[M-H]- 509.13859 203.5
[M+NH4]+ 528.17969 202.9
[M+K]+ 549.10903 204.2
[M+H-H2O]+ 493.14313 195.4
[M+HCOO]- 555.14407 209.3
[M+CH3COO]- 569.15972 249.6
[M+Na-2H]- 531.12054 225.6
[M]+ 510.14532 216.3
[M]- 510.14642 216.3
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.