CID 456006

Pro-ile-val-ome malonyl deriv.

Structural Information

Molecular Formula
C37H62N6O10
SMILES
CCC(C)C(C(=O)NC(C(C)C)C(=O)OC)NC(=O)C1CCCN1C(=O)CC(=O)N2CCCC2C(=O)NC(C(C)CC)C(=O)NC(C(C)C)C(=O)OC
InChI
InChI=1S/C37H62N6O10/c1-11-22(7)30(34(48)38-28(20(3)4)36(50)52-9)40-32(46)24-15-13-17-42(24)26(44)19-27(45)43-18-14-16-25(43)33(47)41-31(23(8)12-2)35(49)39-29(21(5)6)37(51)53-10/h20-25,28-31H,11-19H2,1-10H3,(H,38,48)(H,39,49)(H,40,46)(H,41,47)
InChIKey
YXAJKKRPACNVIM-UHFFFAOYSA-N
Compound name
methyl 2-[[2-[[1-[3-[2-[[1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.45276 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.46004 262.2
[M+Na]+ 773.44198 260.3
[M-H]- 749.44548 267.1
[M+NH4]+ 768.48658 264.4
[M+K]+ 789.41592 256.4
[M+H-H2O]+ 733.45002 240.4
[M+HCOO]- 795.45096 265.1
[M+CH3COO]- 809.46661 299.2
[M+Na-2H]- 771.42743 287.3
[M]+ 750.45221 296.5
[M]- 750.45331 296.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.