CID 481438

Chembl311252

Structural Information

Molecular Formula
C44H58N6O13
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2)C(=O)O)OCC3=CC=CC4=CC=CC=C43)NC(=O)[C@H](C5CCCCC5)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C44H58N6O13/c1-24(2)36(42(60)50-22-29(20-33(50)40(58)49-44(18-19-44)43(61)62)63-23-28-14-9-13-26-10-7-8-15-30(26)28)47-41(59)37(27-11-5-4-6-12-27)48-38(56)31(16-17-34(52)53)46-39(57)32(21-35(54)55)45-25(3)51/h7-10,13-15,24,27,29,31-33,36-37H,4-6,11-12,16-23H2,1-3H3,(H,45,51)(H,46,57)(H,47,59)(H,48,56)(H,49,58)(H,52,53)(H,54,55)(H,61,62)/t29-,31-,32+,33+,36+,37+/m1/s1
InChIKey
ONCQKUHPCYEIML-SDNTYVEQSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

878.4062 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.41348 265.6
[M+Na]+ 901.39542 266.2
[M-H]- 877.39892 270.7
[M+NH4]+ 896.44002 268.3
[M+K]+ 917.36936 261.1
[M+H-H2O]+ 861.40346 240.2
[M+HCOO]- 923.40440 268.9
[M+CH3COO]- 937.42005 271.7
[M+Na-2H]- 899.38087 296.9
[M]+ 878.40565 297.7
[M]- 878.40675 297.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe