CID 146026237

1937270-46-6

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 270.0
[M+Na]+ 848.35832 272.1
[M-H]- 824.36182 270.3
[M+NH4]+ 843.40292 273.8
[M+K]+ 864.33226 274.0
[M+H-H2O]+ 808.36636 255.8
[M+HCOO]- 870.36730 274.4
[M+CH3COO]- 884.38295 289.2
[M+Na-2H]- 846.34377 304.8
[M]+ 825.36855 313.9
[M]- 825.36965 313.9
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.