CID 489602

Chembl1179286

Structural Information

Molecular Formula
C31H49N6O5S
SMILES
CCCC[S+](CCCC)CC1=C2C=C(C=C1)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCNC(=O)CNC(=O)CNC2=O)N
InChI
InChI=1S/C31H48N6O5S/c1-3-5-16-43(17-6-4-2)21-22-12-13-23-18-24(22)29(40)35-20-28(39)34-19-27(38)33-14-8-7-10-25(32)31(42)37-15-9-11-26(37)30(41)36-23/h12-13,18,25-26H,3-11,14-17,19-21,32H2,1-2H3,(H3-,33,34,35,36,38,39,40,41)/p+1/t25-,26-/m0/s1
InChIKey
FHSRSIBVJUBJES-UIOOFZCWSA-O
Compound name
[(4S,10S)-10-amino-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-24-yl]methyl-dibutylsulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

617.3485 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.35578 242.5
[M+Na]+ 640.33772 240.5
[M-H]- 616.34122 233.5
[M+NH4]+ 635.38232 236.0
[M+K]+ 656.31166 228.0
[M+H-H2O]+ 600.34576 241.5
[M+HCOO]- 662.34670 232.9
[M+CH3COO]- 676.36235 240.5
[M+Na-2H]- 638.32317 234.9
[M]+ 617.34795 228.7
[M]- 617.34905 228.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.