CID 515253

Chembl303618

Structural Information

Molecular Formula
C25H42N6O9
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@H](C(C)C)NC(=O)NC
InChI
InChI=1S/C25H42N6O9/c1-13(2)10-17(24(38)39)29-22(36)16(12-19(33)34)27-21(35)15(11-18(32)31-8-6-7-9-31)28-23(37)20(14(3)4)30-25(40)26-5/h13-17,20H,6-12H2,1-5H3,(H,27,35)(H,28,37)(H,29,36)(H,33,34)(H,38,39)(H2,26,30,40)/t15-,16-,17-,20-/m0/s1
InChIKey
OIBQDRADGJEXQS-BOSXTWCSSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(methylcarbamoylamino)butanoyl]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

570.30133 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.30861 223.2
[M+Na]+ 593.29055 242.2
[M-H]- 569.29405 243.3
[M+NH4]+ 588.33515 238.6
[M+K]+ 609.26449 234.2
[M+H-H2O]+ 553.29859 226.5
[M+HCOO]- 615.29953 203.5
[M+CH3COO]- 629.31518 265.8
[M+Na-2H]- 591.27600 258.6
[M]+ 570.30078 212.8
[M]- 570.30188 212.8
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.