CID 91757783

1869922-24-6

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 277.7
[M+Na]+ 803.32558 279.3
[M-H]- 779.32908 270.8
[M+NH4]+ 798.37018 278.0
[M+K]+ 819.29952 277.3
[M+H-H2O]+ 763.33362 261.1
[M+HCOO]- 825.33456 278.7
[M+CH3COO]- 839.35021 280.4
[M+Na-2H]- 801.31103 295.8
[M]+ 780.33581 302.6
[M]- 780.33691 302.6
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

patents stripe