CID 146683889

Methyl 1-[2-[2-[[2-[[2-[[1-(2-hydroxy-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

Structural Information

Molecular Formula
C38H58N6O9
SMILES
CC(C)CC(C(=O)NC(C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)OC)N(C)C(=O)CNC(=O)C3CCCN3C(=O)C(C(C)C)O
InChI
InChI=1S/C38H58N6O9/c1-23(2)20-29(41(6)31(45)22-39-33(47)27-16-12-18-43(27)37(51)32(46)24(3)4)34(48)40-25(5)35(49)42(7)30(21-26-14-10-9-11-15-26)36(50)44-19-13-17-28(44)38(52)53-8/h9-11,14-15,23-25,27-30,32,46H,12-13,16-22H2,1-8H3,(H,39,47)(H,40,48)
InChIKey
JQMRBQCVOQBYQU-UHFFFAOYSA-N
Compound name
methyl 1-[2-[2-[[2-[[2-[[1-(2-hydroxy-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.4265 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.43378 263.5
[M+Na]+ 765.41572 263.8
[M-H]- 741.41922 268.8
[M+NH4]+ 760.46032 266.5
[M+K]+ 781.38966 258.9
[M+H-H2O]+ 725.42376 240.7
[M+HCOO]- 787.42470 267.2
[M+CH3COO]- 801.44035 299.1
[M+Na-2H]- 763.40117 287.8
[M]+ 742.42595 301.9
[M]- 742.42705 301.9
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.