CID 500615

2-[[[(2s,4r)-1-[(2s)-2-[(2-acetamido-2-cyclohexyl-acetyl)amino]-3-methyl-butanoyl]-4-benzyloxy-pyrrolidine-2-carbonyl]amino]-propyl-amino]-2-oxo-acetic acid

Structural Information

Molecular Formula
C32H47N5O8
SMILES
CCCN(C(=O)C(=O)O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)C(C2CCCCC2)NC(=O)C)OCC3=CC=CC=C3
InChI
InChI=1S/C32H47N5O8/c1-5-16-37(31(42)32(43)44)35-28(39)25-17-24(45-19-22-12-8-6-9-13-22)18-36(25)30(41)26(20(2)3)34-29(40)27(33-21(4)38)23-14-10-7-11-15-23/h6,8-9,12-13,20,23-27H,5,7,10-11,14-19H2,1-4H3,(H,33,38)(H,34,40)(H,35,39)(H,43,44)/t24-,25+,26+,27?/m1/s1
InChIKey
JRBNYWOQSWOCNQ-RAMLRSSZSA-N
Compound name
2-[[[(2S,4R)-1-[(2S)-2-[(2-acetamido-2-cyclohexylacetyl)amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-propylamino]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.34247 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.34975 244.4
[M+Na]+ 652.33169 235.1
[M-H]- 628.33519 249.2
[M+NH4]+ 647.37629 242.7
[M+K]+ 668.30563 238.6
[M+H-H2O]+ 612.33973 234.7
[M+HCOO]- 674.34067 253.4
[M+CH3COO]- 688.35632 275.7
[M+Na-2H]- 650.31714 232.2
[M]+ 629.34192 240.3
[M]- 629.34302 240.3
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.