CID 163191524

(2s)-2-[[(2r)-1-[(2r)-2-[[(2s,3s)-2-[[(2s,3s)-3-amino-2-hydroxydecanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Structural Information

Molecular Formula
C37H61N5O8
SMILES
CCCCCCC[C@@H]([C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)O)N
InChI
InChI=1S/C37H61N5O8/c1-7-9-10-11-12-14-27(38)32(44)34(46)40-31(24(5)8-2)36(48)41(6)30(21-23(3)4)35(47)42-20-13-15-29(42)33(45)39-28(37(49)50)22-25-16-18-26(43)19-17-25/h16-19,23-24,27-32,43-44H,7-15,20-22,38H2,1-6H3,(H,39,45)(H,40,46)(H,49,50)/t24-,27-,28-,29+,30+,31-,32-/m0/s1
InChIKey
ADNMWMDCUDFUHQ-FKQJEEJBSA-N
Compound name
(2S)-2-[[(2R)-1-[(2R)-2-[[(2S,3S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

703.452 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.45928 261.6
[M+Na]+ 726.44122 262.0
[M-H]- 702.44472 258.1
[M+NH4]+ 721.48582 258.9
[M+K]+ 742.41516 257.0
[M+H-H2O]+ 686.44926 240.1
[M+HCOO]- 748.45020 225.2
[M+CH3COO]- 762.46585 291.6
[M+Na-2H]- 724.42667 290.8
[M]+ 703.45145 298.2
[M]- 703.45255 298.2
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

No patent data available for this compound.