CID 129903144

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

Structural Information

Molecular Formula
C23H39N5O9
SMILES
CCCC(C(=O)C(=O)NCCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](C)CC)NC(=O)C
InChI
InChI=1S/C23H39N5O9/c1-6-8-15(20(34)23(37)24-10-9-17(32)33)27-16(31)11-25-21(35)19(13(4)29)28-22(36)18(12(3)7-2)26-14(5)30/h12-13,15,18-19,29H,6-11H2,1-5H3,(H,24,37)(H,25,35)(H,26,30)(H,27,31)(H,28,36)(H,32,33)/t12-,13-,15?,18+,19+/m1/s1
InChIKey
GQHLNMLMFRWLMS-PYYSACOKSA-N
Compound name
3-[[3-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-2-oxohexanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.2748 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.28208 219.5
[M+Na]+ 552.26402 234.3
[M-H]- 528.26752 237.9
[M+NH4]+ 547.30862 232.5
[M+K]+ 568.23796 229.2
[M+H-H2O]+ 512.27206 220.5
[M+HCOO]- 574.27300 197.9
[M+CH3COO]- 588.28865 260.3
[M+Na-2H]- 550.24947 213.7
[M]+ 529.27425 208.2
[M]- 529.27535 208.2
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.