CID 167730429

2845211-64-3

Structural Information

Molecular Formula
C28H39F3N6O6S
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCC(=O)NCC3=CC=C(C=C3)C4(N=N4)C(F)(F)F)NC(=O)N2
InChI
InChI=1S/C28H39F3N6O6S/c29-28(30,31)27(36-37-27)20-7-5-19(6-8-20)17-33-24(39)9-11-41-13-15-43-16-14-42-12-10-32-23(38)4-2-1-3-22-25-21(18-44-22)34-26(40)35-25/h5-8,21-22,25H,1-4,9-18H2,(H,32,38)(H,33,39)(H2,34,35,40)/t21-,22-,25-/m0/s1
InChIKey
DYDRORMEQWOQIZ-HWBMXIPRSA-N
Compound name
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[3-oxo-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methylamino]propoxy]ethoxy]ethoxy]ethyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

644.2604 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.26768 230.5
[M+Na]+ 667.24962 231.6
[M-H]- 643.25312 228.2
[M+NH4]+ 662.29422 226.6
[M+K]+ 683.22356 224.4
[M+H-H2O]+ 627.25766 221.9
[M+HCOO]- 689.25860 233.8
[M+CH3COO]- 703.27425 259.7
[M+Na-2H]- 665.23507 228.0
[M]+ 644.25985 236.0
[M]- 644.26095 236.0
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

patents stripe