CID 167730429

Biotin-peg3-conh-ph-cf3-diazirine

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

1
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 231.7
[M+Na]+ 667.24962 231.9
[M+NH4]+ 662.29422 231.5
[M+K]+ 683.22356 231.7
[M-H]- 643.25312 231.9
[M+Na-2H]- 665.23507 232.5
[M]+ 644.25985 232.1
[M]- 644.26095 232.1
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