CID 486211

N-aminooctanoyl-8-aminooctanoyl-met-8-aminooctanoic acid-oh

Structural Information

Molecular Formula
C29H56N4O5S
SMILES
CSCC[C@@H](C(=O)NCCCCCCCC(=O)O)NC(=O)CCCCCCCNC(=O)CCCCCCCN
InChI
InChI=1S/C29H56N4O5S/c1-39-24-20-25(29(38)32-23-16-10-4-7-13-19-28(36)37)33-27(35)18-12-6-3-9-15-22-31-26(34)17-11-5-2-8-14-21-30/h25H,2-24,30H2,1H3,(H,31,34)(H,32,38)(H,33,35)(H,36,37)/t25-/m0/s1
InChIKey
FXKGBLPRGLFYSM-VWLOTQADSA-N
Compound name
8-[[(2S)-2-[8-(8-aminooctanoylamino)octanoylamino]-4-methylsulfanylbutanoyl]amino]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.39716 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.40444 257.3
[M+Na]+ 595.38638 266.3
[M-H]- 571.38988 254.6
[M+NH4]+ 590.43098 256.9
[M+K]+ 611.36032 262.5
[M+H-H2O]+ 555.39442 254.0
[M+HCOO]- 617.39536 248.0
[M+CH3COO]- 631.41101 264.5
[M+Na-2H]- 593.37183 241.9
[M]+ 572.39661 247.0
[M]- 572.39771 247.0
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.