CID 515358

Chembl102956

Structural Information

Molecular Formula
C30H52N6O9
SMILES
CCC(CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C30H52N6O9/c1-5-19(6-2)26(40)32-20(11-7-8-12-31)27(41)33-21(16-24(37)36-13-9-10-14-36)28(42)34-22(17-25(38)39)29(43)35-23(30(44)45)15-18(3)4/h18-23H,5-17,31H2,1-4H3,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,38,39)(H,44,45)/t20-,21-,22-,23-/m0/s1
InChIKey
BGZYQFYFUXYFFA-MLCQCVOFSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(2-ethylbutanoylamino)hexanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.3796 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.38688 233.1
[M+Na]+ 663.36882 251.2
[M-H]- 639.37232 251.0
[M+NH4]+ 658.41342 247.4
[M+K]+ 679.34276 244.9
[M+H-H2O]+ 623.37686 235.5
[M+HCOO]- 685.37780 210.6
[M+CH3COO]- 699.39345 279.2
[M+Na-2H]- 661.35427 273.3
[M]+ 640.37905 222.4
[M]- 640.38015 222.4
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

No patent data available for this compound.