CID 129903189

3-[[3-[[2-[[(2s,3r)-2-[[(2s,3r)-2-acetamido-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-2-oxo-pentanoyl]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)NCC(=O)NC(CC)C(=O)C(=O)NCCC(=O)O)NC(=O)C
InChI
InChI=1S/C22H37N5O9/c1-6-11(3)17(25-13(5)29)21(35)27-18(12(4)28)20(34)24-10-15(30)26-14(7-2)19(33)22(36)23-9-8-16(31)32/h11-12,14,17-18,28H,6-10H2,1-5H3,(H,23,36)(H,24,34)(H,25,29)(H,26,30)(H,27,35)(H,31,32)/t11-,12-,14?,17+,18+/m1/s1
InChIKey
KVATVHOHZMIOCN-NXWGYLOASA-N
Compound name
3-[[3-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-2-oxopentanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.25916 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.26644 216.3
[M+Na]+ 538.24838 231.2
[M-H]- 514.25188 235.0
[M+NH4]+ 533.29298 229.3
[M+K]+ 554.22232 225.7
[M+H-H2O]+ 498.25642 217.4
[M+HCOO]- 560.25736 195.1
[M+CH3COO]- 574.27301 257.6
[M+Na-2H]- 536.23383 210.9
[M]+ 515.25861 205.0
[M]- 515.25971 205.0
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.