CID 515255

Chembl305199

Structural Information

Molecular Formula
C30H52N6O9
SMILES
CCC(CC)NC(=O)N[C@H](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)C(C)(C)C
InChI
InChI=1S/C30H52N6O9/c1-8-18(9-2)31-29(45)35-24(30(5,6)7)27(42)33-19(15-22(37)36-12-10-11-13-36)25(40)32-20(16-23(38)39)26(41)34-21(28(43)44)14-17(3)4/h17-21,24H,8-16H2,1-7H3,(H,32,40)(H,33,42)(H,34,41)(H,38,39)(H,43,44)(H2,31,35,45)/t19-,20-,21-,24+/m0/s1
InChIKey
CGJZPYBZIFEXJA-IBPRQYQWSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

640.3796 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.38688 229.5
[M+Na]+ 663.36882 247.6
[M-H]- 639.37232 250.4
[M+NH4]+ 658.41342 246.3
[M+K]+ 679.34276 242.9
[M+H-H2O]+ 623.37686 230.8
[M+HCOO]- 685.37780 208.9
[M+CH3COO]- 699.39345 278.4
[M+Na-2H]- 661.35427 268.0
[M]+ 640.37905 269.5
[M]- 640.38015 269.5
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.