CID 129903254

3-[[3-[[(2s)-2-[[(2s,3r)-2-[[(2s,3r)-2-acetamido-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]-2-oxo-butanoyl]amino]propanoic acid

Structural Information

Molecular Formula
C22H37N5O9
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)NC(C)C(=O)C(=O)NCCC(=O)O)NC(=O)C
InChI
InChI=1S/C22H37N5O9/c1-7-10(2)16(26-14(6)29)20(34)27-17(13(5)28)21(35)25-12(4)19(33)24-11(3)18(32)22(36)23-9-8-15(30)31/h10-13,16-17,28H,7-9H2,1-6H3,(H,23,36)(H,24,33)(H,25,35)(H,26,29)(H,27,34)(H,30,31)/t10-,11?,12+,13-,16+,17+/m1/s1
InChIKey
HOYGLVDNWHYAIE-XEZWNEKOSA-N
Compound name
3-[[3-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-oxobutanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.25916 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.26644 213.9
[M+Na]+ 538.24838 229.1
[M-H]- 514.25188 233.7
[M+NH4]+ 533.29298 228.2
[M+K]+ 554.22232 224.3
[M+H-H2O]+ 498.25642 215.5
[M+HCOO]- 560.25736 190.6
[M+CH3COO]- 574.27301 258.6
[M+Na-2H]- 536.23383 209.3
[M]+ 515.25861 202.9
[M]- 515.25971 202.9
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.