CID 388839

Nsc684034

Structural Information

Molecular Formula
C39H57N15O12S3
SMILES
CCOC(=O)C1=C(SN=N1)NC(=O)NCCCCCCN2C(=O)N(C(=O)N(C2=O)CCCCCCNC(=O)NC3=C(N=NS3)C(=O)OCC)CCCCCCNC(=O)NC4=C(N=NS4)C(=O)OCC
InChI
InChI=1S/C39H57N15O12S3/c1-4-64-31(55)25-28(67-49-46-25)43-34(58)40-19-13-7-10-16-22-52-37(61)53(23-17-11-8-14-20-41-35(59)44-29-26(47-50-68-29)32(56)65-5-2)39(63)54(38(52)62)24-18-12-9-15-21-42-36(60)45-30-27(48-51-69-30)33(57)66-6-3/h4-24H2,1-3H3,(H2,40,43,58)(H2,41,44,59)(H2,42,45,60)
InChIKey
CSRXZUMDRCMOBG-UHFFFAOYSA-N
Compound name
ethyl 5-[6-[3,5-bis[6-[(4-ethoxycarbonylthiadiazol-5-yl)carbamoylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoylamino]thiadiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1023.34735 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1024.3546 294.5
[M+Na]+ 1046.3366 301.3
[M-H]- 1022.3401 287.9
[M+NH4]+ 1041.3812 295.7
[M+K]+ 1062.3105 290.7
[M+H-H2O]+ 1006.3446 275.9
[M+HCOO]- 1068.3456 295.4
[M+CH3COO]- 1082.3612 297.2
[M+Na-2H]- 1044.3220 295.2
[M]+ 1023.3468 326.8
[M]- 1023.3479 326.8
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.