CID 515365

Chembl430496

Structural Information

Molecular Formula
C28H49N5O9
SMILES
CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)NCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChI
InChI=1S/C28H49N5O9/c1-9-16(10-2)23(37)33-22(28(6,7)8)26(40)31-17(13-20(34)29-11-3)24(38)30-18(14-21(35)36)25(39)32-19(27(41)42)12-15(4)5/h15-19,22H,9-14H2,1-8H3,(H,29,34)(H,30,38)(H,31,40)(H,32,39)(H,33,37)(H,35,36)(H,41,42)/t17-,18-,19-,22+/m0/s1
InChIKey
NIFNUTIJWSPFNB-ZVVDCOBXSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-(ethylamino)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

599.353 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.36028 223.5
[M+Na]+ 622.34222 237.7
[M-H]- 598.34572 243.8
[M+NH4]+ 617.38682 239.3
[M+K]+ 638.31616 236.6
[M+H-H2O]+ 582.35026 223.0
[M+HCOO]- 644.35120 198.9
[M+CH3COO]- 658.36685 274.0
[M+Na-2H]- 620.32767 217.8
[M]+ 599.35245 214.9
[M]- 599.35355 214.9
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.