CID 146026237

Pc biotin-peg3-azide

Structural Information

Molecular Formula
C35H55N9O12S
SMILES
CC(C1=CC(=C(C=C1[N+](=O)[O-])OCCCC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]2[C@H]3[C@@H](CS2)NC(=O)N3)OC)OC(=O)NCCCN=[N+]=[N-]
InChI
InChI=1S/C35H55N9O12S/c1-24(56-35(48)39-10-6-11-40-43-36)25-21-28(51-2)29(22-27(25)44(49)50)55-14-5-9-32(46)38-13-16-53-18-20-54-19-17-52-15-12-37-31(45)8-4-3-7-30-33-26(23-57-30)41-34(47)42-33/h21-22,24,26,30,33H,3-20,23H2,1-2H3,(H,37,45)(H,38,46)(H,39,48)(H2,41,42,47)/t24?,26-,30-,33-/m1/s1
InChIKey
PTNZFIYMARMNDM-CQIHFZOUSA-N
Compound name
1-[4-[4-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl N-(3-azidopropyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

825.3691 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.37638 271.6
[M+Na]+ 848.35832 273.8
[M+NH4]+ 843.40292 277.9
[M+K]+ 864.33226 272.4
[M-H]- 824.36182 273.1
[M+Na-2H]- 846.34377 290.7
[M]+ 825.36855 272.6
[M]- 825.36965 272.6
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.