CID 5478833

Chembl409888

Structural Information

Molecular Formula
C29H50N8O11
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CN
InChI
InChI=1S/C29H50N8O11/c1-12(2)8-18(29(47)48)35-26(44)17(10-21(40)41)33-25(43)16(9-19(31)38)34-27(45)22(13(3)4)37-28(46)23(14(5)6)36-24(42)15(7)32-20(39)11-30/h12-18,22-23H,8-11,30H2,1-7H3,(H2,31,38)(H,32,39)(H,33,43)(H,34,45)(H,35,44)(H,36,42)(H,37,46)(H,40,41)(H,47,48)/t15-,16-,17-,18-,22-,23-/m0/s1
InChIKey
OVQQULKVXPQEHN-MPQCOTKXSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

686.3599 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.36718 255.0
[M+Na]+ 709.34912 249.2
[M-H]- 685.35262 260.4
[M+NH4]+ 704.39372 256.7
[M+K]+ 725.32306 247.1
[M+H-H2O]+ 669.35716 234.4
[M+HCOO]- 731.35810 257.4
[M+CH3COO]- 745.37375 298.3
[M+Na-2H]- 707.33457 296.1
[M]+ 686.35935 292.1
[M]- 686.36045 292.1
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.