CID 3008389

(2r)-2-[[(2s,4r)-1-[(2s)-2-[[(2s)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-(1-naphthylmethoxy)pyrrolidine-2-carbonyl]amino]pentanoic acid

Structural Information

Molecular Formula
C36H50N4O7
SMILES
CCC[C@H](C(=O)O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)C)OCC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C36H50N4O7/c1-5-12-29(36(45)46)38-33(42)30-19-27(47-21-26-17-11-16-24-13-9-10-18-28(24)26)20-40(30)35(44)31(22(2)3)39-34(43)32(37-23(4)41)25-14-7-6-8-15-25/h9-11,13,16-18,22,25,27,29-32H,5-8,12,14-15,19-21H2,1-4H3,(H,37,41)(H,38,42)(H,39,43)(H,45,46)/t27-,29-,30+,31+,32+/m1/s1
InChIKey
LYBYENMRRCPWCU-AIXQGADWSA-N
Compound name
(2R)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

650.3679 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.37518 250.5
[M+Na]+ 673.35712 241.3
[M-H]- 649.36062 254.1
[M+NH4]+ 668.40172 248.3
[M+K]+ 689.33106 242.1
[M+H-H2O]+ 633.36516 241.0
[M+HCOO]- 695.36610 255.4
[M+CH3COO]- 709.38175 278.4
[M+Na-2H]- 671.34257 238.3
[M]+ 650.36735 245.7
[M]- 650.36845 245.7
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.