CID 129903219

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

Structural Information

Molecular Formula
C23H39N5O9
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(C)(C)C(=O)NC(C)C(=O)C(=O)NCCC(=O)O)NC(=O)C
InChI
InChI=1S/C23H39N5O9/c1-8-11(2)16(26-14(5)30)19(34)27-17(13(4)29)20(35)28-23(6,7)22(37)25-12(3)18(33)21(36)24-10-9-15(31)32/h11-13,16-17,29H,8-10H2,1-7H3,(H,24,36)(H,25,37)(H,26,30)(H,27,34)(H,28,35)(H,31,32)/t11-,12?,13-,16+,17+/m1/s1
InChIKey
SJXYTINLHKAMAM-INWHWTDDSA-N
Compound name
3-[[3-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-2-oxobutanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.2748 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.28208 210.0
[M+Na]+ 552.26402 224.5
[M-H]- 528.26752 230.7
[M+NH4]+ 547.30862 224.4
[M+K]+ 568.23796 220.9
[M+H-H2O]+ 512.27206 209.4
[M+HCOO]- 574.27300 189.5
[M+CH3COO]- 588.28865 260.5
[M+Na-2H]- 550.24947 205.3
[M]+ 529.27425 200.7
[M]- 529.27535 200.7
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.