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

19
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 314.9
[M+Na]+ 866.42912 317.4
[M-H]- 842.43262 306.9
[M+NH4]+ 861.47372 319.0
[M+K]+ 882.40306 311.0
[M+H-H2O]+ 826.43716 314.6
[M+HCOO]- 888.43810 319.5
[M+CH3COO]- 902.45375 287.8
[M+Na-2H]- 864.41457 289.3
[M]+ 843.43935 316.3
[M]- 843.44045 316.3
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