CID 515269

(2s)-2-[[(2s)-2-[2-[[(2s)-2-(1-ethylpropylcarbamoylamino)-3,3-dimethyl-butanoyl]amino]propanoylamino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid

Structural Information

Molecular Formula
C25H45N5O8
SMILES
CCC(CC)NC(=O)N[C@H](C(=O)NC(C)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/C25H45N5O8/c1-9-15(10-2)27-24(38)30-19(25(6,7)8)22(35)26-14(5)20(33)28-16(12-18(31)32)21(34)29-17(23(36)37)11-13(3)4/h13-17,19H,9-12H2,1-8H3,(H,26,35)(H,28,33)(H,29,34)(H,31,32)(H,36,37)(H2,27,30,38)/t14?,16-,17-,19+/m0/s1
InChIKey
CCORZXPYDRTOSV-VOSOLIDTSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]propanoylamino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

543.32684 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.33412 216.3
[M+Na]+ 566.31606 230.6
[M-H]- 542.31956 235.4
[M+NH4]+ 561.36066 229.7
[M+K]+ 582.29000 228.1
[M+H-H2O]+ 526.32410 215.4
[M+HCOO]- 588.32504 194.4
[M+CH3COO]- 602.34069 263.7
[M+Na-2H]- 564.30151 210.8
[M]+ 543.32629 206.6
[M]- 543.32739 206.6
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.