CID 3008391

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

Structural Information

Molecular Formula
C37H50N4O7
SMILES
CC[C@@H]1C[C@]1(C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)C)OCC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C37H50N4O7/c1-5-27-19-37(27,36(46)47)40-33(43)30-18-28(48-21-26-16-11-15-24-12-9-10-17-29(24)26)20-41(30)35(45)31(22(2)3)39-34(44)32(38-23(4)42)25-13-7-6-8-14-25/h9-12,15-17,22,25,27-28,30-32H,5-8,13-14,18-21H2,1-4H3,(H,38,42)(H,39,44)(H,40,43)(H,46,47)/t27-,28-,30+,31+,32+,37+/m1/s1
InChIKey
BABPPDKQIVJMIG-CATKJHLPSA-N
Compound name
(1S,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

662.3679 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.37518 239.0
[M+Na]+ 685.35712 233.9
[M-H]- 661.36062 246.1
[M+NH4]+ 680.40172 234.9
[M+K]+ 701.33106 232.7
[M+H-H2O]+ 645.36516 233.2
[M+HCOO]- 707.36610 245.3
[M+CH3COO]- 721.38175 278.6
[M+Na-2H]- 683.34257 230.1
[M]+ 662.36735 238.2
[M]- 662.36845 238.2
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.