CID 5272110

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

Structural Information

Molecular Formula
C38H50N4O7
SMILES
CC[C@@H]1CC1(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)OC4=CC=CC(=C4)C5=CC=CC=C5
InChI
InChI=1S/C38H50N4O7/c1-5-28-21-38(28,37(47)48)41-34(44)31-20-30(49-29-18-12-17-27(19-29)25-13-8-6-9-14-25)22-42(31)36(46)32(23(2)3)40-35(45)33(39-24(4)43)26-15-10-7-11-16-26/h6,8-9,12-14,17-19,23,26,28,30-33H,5,7,10-11,15-16,20-22H2,1-4H3,(H,39,43)(H,40,45)(H,41,44)(H,47,48)/t28-,30-,31+,32+,33+,38?/m1/s1
InChIKey
NVCHHJYICPBVEW-UXMXXJCYSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(3-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

674.3679 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.37518 239.0
[M+Na]+ 697.35712 233.3
[M-H]- 673.36062 248.5
[M+NH4]+ 692.40172 233.2
[M+K]+ 713.33106 232.7
[M+H-H2O]+ 657.36516 232.3
[M+HCOO]- 719.36610 247.0
[M+CH3COO]- 733.38175 279.6
[M+Na-2H]- 695.34257 229.3
[M]+ 674.36735 237.3
[M]- 674.36845 237.3
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.