CID 5044311

70968-04-6

Structural Information

Molecular Formula
C27H38N6O9
SMILES
CC(C)CC(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)O
InChI
InChI=1S/C27H38N6O9/c1-15(2)14-20(25(38)30-18-7-9-19(10-8-18)33(41)42)31-26(39)21-6-5-13-32(21)27(40)17(4)29-24(37)16(3)28-22(34)11-12-23(35)36/h7-10,15-17,20-21H,5-6,11-14H2,1-4H3,(H,28,34)(H,29,37)(H,30,38)(H,31,39)(H,35,36)
InChIKey
PTHRPHGMGFMCSS-UHFFFAOYSA-N
Compound name
4-[[1-[[1-[2-[[4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.27 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.27728 234.0
[M+Na]+ 613.25922 239.1
[M+NH4]+ 608.30382 228.5
[M+K]+ 629.23316 246.2
[M-H]- 589.26272 230.7
[M+Na-2H]- 611.24467 252.2
[M]+ 590.26945 235.9
[M]- 590.27055 235.9
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.