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 230.3
[M+Na]+ 613.25922 248.9
[M-H]- 589.26272 248.2
[M+NH4]+ 608.30382 246.2
[M+K]+ 629.23316 240.0
[M+H-H2O]+ 573.26726 227.0
[M+HCOO]- 635.26820 223.2
[M+CH3COO]- 649.28385 259.1
[M+Na-2H]- 611.24467 265.8
[M]+ 590.26945 218.4
[M]- 590.27055 218.4
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.