CID 456000

Pro-ile-val-ome oxalamide deriv.

Structural Information

Molecular Formula
C36H60N6O10
SMILES
CCC(C)C(C(=O)NC(C(C)C)C(=O)OC)NC(=O)C1CCCN1C(=O)C(=O)N2CCCC2C(=O)NC(C(C)CC)C(=O)NC(C(C)C)C(=O)OC
InChI
InChI=1S/C36H60N6O10/c1-11-21(7)27(31(45)37-25(19(3)4)35(49)51-9)39-29(43)23-15-13-17-41(23)33(47)34(48)42-18-14-16-24(42)30(44)40-28(22(8)12-2)32(46)38-26(20(5)6)36(50)52-10/h19-28H,11-18H2,1-10H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)
InChIKey
JKIZTVNIGYJXGI-UHFFFAOYSA-N
Compound name
methyl 2-[[2-[[1-[2-[2-[[1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoacetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.4371 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.44438 259.4
[M+Na]+ 759.42632 257.5
[M-H]- 735.42982 264.2
[M+NH4]+ 754.47092 261.5
[M+K]+ 775.40026 253.6
[M+H-H2O]+ 719.43436 237.6
[M+HCOO]- 781.43530 262.3
[M+CH3COO]- 795.45095 296.2
[M+Na-2H]- 757.41177 284.3
[M]+ 736.43655 293.6
[M]- 736.43765 293.6
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.