CID 77078447

Biotin-peg12-acid

Structural Information

Molecular Formula
C37H69N3O16S
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)NC(=O)N2
InChI
InChI=1S/C37H69N3O16S/c41-34(4-2-1-3-33-36-32(31-57-33)39-37(44)40-36)38-6-8-46-10-12-48-14-16-50-18-20-52-22-24-54-26-28-56-30-29-55-27-25-53-23-21-51-19-17-49-15-13-47-11-9-45-7-5-35(42)43/h32-33,36H,1-31H2,(H,38,41)(H,42,43)(H2,39,40,44)/t32-,33-,36-/m0/s1
InChIKey
AEMUKWXFLKZKMD-UEMWQVMZSA-N
Compound name
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

843.4399 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.44718 302.2
[M+Na]+ 866.42912 303.3
[M+NH4]+ 861.47372 305.0
[M+K]+ 882.40306 304.3
[M-H]- 842.43262 294.9
[M+Na-2H]- 864.41457 300.3
[M]+ 843.43935 301.4
[M]- 843.44045 301.4
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