CID 49768273

(2s)-n-[3-(benzylamino)-1-methyl-2,3-dioxo-propyl]-2-[[(2s)-2-(hexanoylamino)hexanoyl]amino]-n',n'-dimethyl-butanediamide

Structural Information

Molecular Formula
C29H45N5O6
SMILES
CCCCCC(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)N(C)C)C(=O)NC(C)C(=O)C(=O)NCC1=CC=CC=C1
InChI
InChI=1S/C29H45N5O6/c1-6-8-11-17-24(35)32-22(16-9-7-2)27(38)33-23(18-25(36)34(4)5)28(39)31-20(3)26(37)29(40)30-19-21-14-12-10-13-15-21/h10,12-15,20,22-23H,6-9,11,16-19H2,1-5H3,(H,30,40)(H,31,39)(H,32,35)(H,33,38)/t20?,22-,23-/m0/s1
InChIKey
QUPVDURNRYJRTH-FALYVICWSA-N
Compound name
(2S)-N-[4-(benzylamino)-3,4-dioxobutan-2-yl]-2-[[(2S)-2-(hexanoylamino)hexanoyl]amino]-N',N'-dimethylbutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.337 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.34428 232.6
[M+Na]+ 582.32622 252.7
[M-H]- 558.32972 247.5
[M+NH4]+ 577.37082 247.6
[M+K]+ 598.30016 244.6
[M+H-H2O]+ 542.33426 236.9
[M+HCOO]- 604.33520 223.2
[M+CH3COO]- 618.35085 271.3
[M+Na-2H]- 580.31167 227.2
[M]+ 559.33645 223.7
[M]- 559.33755 223.7
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.