CID 129903207

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

Structural Information

Molecular Formula
C27H39N5O9
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(C1=CC=CC=C1)C(=O)C(=O)NCCC(=O)O)NC(=O)C
InChI
InChI=1S/C27H39N5O9/c1-6-14(2)20(30-17(5)34)25(39)31-21(16(4)33)26(40)29-15(3)24(38)32-22(18-10-8-7-9-11-18)23(37)27(41)28-13-12-19(35)36/h7-11,14-16,20-22,33H,6,12-13H2,1-5H3,(H,28,41)(H,29,40)(H,30,34)(H,31,39)(H,32,38)(H,35,36)/t14-,15+,16-,20+,21+,22?/m1/s1
InChIKey
YQWGFGJKZMELKQ-QWEIXKISSA-N
Compound name
3-[[3-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-oxo-3-phenylpropanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.2748 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.28208 218.2
[M+Na]+ 600.26402 235.3
[M-H]- 576.26752 237.6
[M+NH4]+ 595.30862 232.8
[M+K]+ 616.23796 228.3
[M+H-H2O]+ 560.27206 221.1
[M+HCOO]- 622.27300 198.5
[M+CH3COO]- 636.28865 269.0
[M+Na-2H]- 598.24947 268.2
[M]+ 577.27425 207.4
[M]- 577.27535 207.4
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.