CID 162901344

Methyl 1-[2-[[2-[[2-[[2-(2-hydroxy-3-methylbutanoyl)oxy-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

Structural Information

Molecular Formula
C35H54N4O9
SMILES
CCC(C)C(C(=O)NCC(=O)N(C)C(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)OC)NC(=O)C(C(C)CC)OC(=O)C(C(C)C)O
InChI
InChI=1S/C35H54N4O9/c1-9-22(5)28(37-32(43)30(23(6)10-2)48-35(46)29(41)21(3)4)31(42)36-20-27(40)38(7)26(19-24-15-12-11-13-16-24)33(44)39-18-14-17-25(39)34(45)47-8/h11-13,15-16,21-23,25-26,28-30,41H,9-10,14,17-20H2,1-8H3,(H,36,42)(H,37,43)
InChIKey
ZOVBJSDLILDXCH-UHFFFAOYSA-N
Compound name
methyl 1-[2-[[2-[[2-[[2-(2-hydroxy-3-methylbutanoyl)oxy-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.3891 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.39638 245.6
[M+Na]+ 697.37832 265.9
[M-H]- 673.38182 262.3
[M+NH4]+ 692.42292 269.4
[M+K]+ 713.35226 260.5
[M+H-H2O]+ 657.38636 254.4
[M+HCOO]- 719.38730 231.8
[M+CH3COO]- 733.40295 284.3
[M+Na-2H]- 695.36377 240.0
[M]+ 674.38855 243.3
[M]- 674.38965 243.3
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.