CID 91757783

Pc biotin-peg3-alkyne

Structural Information

Molecular Formula
C35H52N6O12S
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)NCC#C
InChI
InChI=1S/C35H52N6O12S/c1-4-11-38-35(45)53-24(2)25-21-28(48-3)29(22-27(25)41(46)47)52-14-7-10-32(43)37-13-16-50-18-20-51-19-17-49-15-12-36-31(42)9-6-5-8-30-33-26(23-54-30)39-34(44)40-33/h1,21-22,24,26,30,33H,5-20,23H2,2-3H3,(H,36,42)(H,37,43)(H,38,45)(H2,39,40,44)/t24?,26-,30-,33-/m0/s1
InChIKey
HRHZIAGPIYYJMG-MJUSKHNJSA-N
Compound name
1-[4-[4-[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]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl N-prop-2-ynylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.33636 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.34364 281.8
[M+Na]+ 803.32558 284.1
[M+NH4]+ 798.37018 283.6
[M+K]+ 819.29952 279.1
[M-H]- 779.32908 277.5
[M+Na-2H]- 801.31103 292.1
[M]+ 780.33581 282.3
[M]- 780.33691 282.3
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

No patent data available for this compound.