CID 5278196

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

Structural Information

Molecular Formula
C38H49N5O8
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)NC2(CC2)C(=O)O)OC3=CC=CC(=C3)C4=CC(=CC=C4)NC(=O)C)NC(=O)[C@H](C5CCCCC5)NC(=O)C
InChI
InChI=1S/C38H49N5O8/c1-22(2)32(41-35(47)33(40-24(4)45)25-10-6-5-7-11-25)36(48)43-21-30(20-31(43)34(46)42-38(16-17-38)37(49)50)51-29-15-9-13-27(19-29)26-12-8-14-28(18-26)39-23(3)44/h8-9,12-15,18-19,22,25,30-33H,5-7,10-11,16-17,20-21H2,1-4H3,(H,39,44)(H,40,45)(H,41,47)(H,42,46)(H,49,50)/t30-,31?,32+,33+/m1/s1
InChIKey
OUVWTXNBZNYBJA-MGDKXOPJSA-N
Compound name
1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-acetamidophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

703.3581 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.36538 239.2
[M+Na]+ 726.34732 232.5
[M-H]- 702.35082 248.7
[M+NH4]+ 721.39192 232.0
[M+K]+ 742.32126 233.4
[M+H-H2O]+ 686.35536 233.4
[M+HCOO]- 748.35630 247.7
[M+CH3COO]- 762.37195 286.7
[M+Na-2H]- 724.33277 270.3
[M]+ 703.35755 274.4
[M]- 703.35865 274.4
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.