CID 129903220

3-[[3-[[1-[[(2s,3r)-2-[[(2s,3r)-2-acetamido-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]cyclopropanecarbonyl]amino]-2-oxo-butanoyl]amino]propanoic acid

Structural Information

Molecular Formula
C23H37N5O9
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)NC1(CC1)C(=O)NC(C)C(=O)C(=O)NCCC(=O)O)NC(=O)C
InChI
InChI=1S/C23H37N5O9/c1-6-11(2)16(26-14(5)30)19(34)27-17(13(4)29)20(35)28-23(8-9-23)22(37)25-12(3)18(33)21(36)24-10-7-15(31)32/h11-13,16-17,29H,6-10H2,1-5H3,(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
PVXMEAIFSBLKLA-INWHWTDDSA-N
Compound name
3-[[3-[[1-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]cyclopropanecarbonyl]amino]-2-oxobutanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.25916 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.26644 208.1
[M+Na]+ 550.24838 224.2
[M-H]- 526.25188 225.2
[M+NH4]+ 545.29298 221.4
[M+K]+ 566.22232 218.0
[M+H-H2O]+ 510.25642 210.4
[M+HCOO]- 572.25736 190.4
[M+CH3COO]- 586.27301 258.5
[M+Na-2H]- 548.23383 205.2
[M]+ 527.25861 203.7
[M]- 527.25971 203.7
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.