CID 515355

Chembl319855

Structural Information

Molecular Formula
C26H43N5O9
SMILES
CCC(CC)C(=O)NCC(=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/C26H43N5O9/c1-5-16(6-2)23(36)27-14-20(32)28-17(12-21(33)31-9-7-8-10-31)24(37)29-18(13-22(34)35)25(38)30-19(26(39)40)11-15(3)4/h15-19H,5-14H2,1-4H3,(H,27,36)(H,28,32)(H,29,37)(H,30,38)(H,34,35)(H,39,40)/t17-,18-,19-/m0/s1
InChIKey
KNTSYHIGMZBALU-FHWLQOOXSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-(2-ethylbutanoylamino)acetyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

569.3061 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.31338 227.3
[M+Na]+ 592.29532 245.0
[M-H]- 568.29882 244.2
[M+NH4]+ 587.33992 242.4
[M+K]+ 608.26926 237.6
[M+H-H2O]+ 552.30336 231.0
[M+HCOO]- 614.30430 211.1
[M+CH3COO]- 628.31995 262.5
[M+Na-2H]- 590.28077 220.7
[M]+ 569.30555 219.0
[M]- 569.30665 219.0
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.