CID 515356

(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-(2-ethylbutanoylamino)-3-hydroxy-butanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid

Structural Information

Molecular Formula
C28H47N5O10
SMILES
CCC(CC)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C28H47N5O10/c1-6-17(7-2)24(38)32-23(16(5)34)27(41)30-18(13-21(35)33-10-8-9-11-33)25(39)29-19(14-22(36)37)26(40)31-20(28(42)43)12-15(3)4/h15-20,23,34H,6-14H2,1-5H3,(H,29,39)(H,30,41)(H,31,40)(H,32,38)(H,36,37)(H,42,43)/t16?,18-,19-,20-,23-/m0/s1
InChIKey
AYWDZABMXCQZIU-WMGPJZNSSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3-hydroxybutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

613.3323 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.33958 230.7
[M+Na]+ 636.32152 247.1
[M-H]- 612.32502 248.9
[M+NH4]+ 631.36612 246.8
[M+K]+ 652.29546 241.9
[M+H-H2O]+ 596.32956 234.0
[M+HCOO]- 658.33050 207.5
[M+CH3COO]- 672.34615 270.1
[M+Na-2H]- 634.30697 263.2
[M]+ 613.33175 222.5
[M]- 613.33285 222.5
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.