CID 216194

37175-95-4

Structural Information

Molecular Formula
C23H31N9O6
SMILES
CC1(N(C(=N)N2N1C2(C)CC3(C(=O)NC(=O)N(C3=O)C)CC=C)N)CC4(C(=O)NC(=O)N(C4=O)C)CC=C
InChI
InChI=1S/C23H31N9O6/c1-7-9-22(13(33)26-18(37)28(5)15(22)35)11-20(3)30(25)17(24)31-21(4,32(20)31)12-23(10-8-2)14(34)27-19(38)29(6)16(23)36/h7-8,24H,1-2,9-12,25H2,3-6H3,(H,26,33,37)(H,27,34,38)
InChIKey
JLKKEFCUDCIKOJ-UHFFFAOYSA-N
Compound name
5-[[3-amino-4-imino-2,6-dimethyl-6-[(1-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-5-yl)methyl]-1,3,5-triazabicyclo[3.1.0]hexan-2-yl]methyl]-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.23975 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.24703 238.6
[M+Na]+ 552.22897 249.5
[M-H]- 528.23247 238.2
[M+NH4]+ 547.27357 239.9
[M+K]+ 568.20291 241.2
[M+H-H2O]+ 512.23701 235.7
[M+HCOO]- 574.23795 240.7
[M+CH3COO]- 588.25360 254.2
[M+Na-2H]- 550.21442 233.5
[M]+ 529.23920 239.7
[M]- 529.24030 239.7
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.