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

literature stripe

Patent stripe

patents stripe