CID 15956225

(4s)-5-[[(1s)-2-[[(1s)-1-carboxybutyl]amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]amino]-4-[[(2s)-2-cyclohexyl-2-[(4-hydroxy-4-oxo-butanoyl)amino]acetyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C35H46N4O10
SMILES
CCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC2=CC=CC=C2C=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C3CCCCC3)NC(=O)CCC(=O)O
InChI
InChI=1S/C35H46N4O10/c1-2-8-26(35(48)49)37-33(46)27(20-21-13-14-22-9-6-7-12-24(22)19-21)38-32(45)25(15-17-29(41)42)36-34(47)31(23-10-4-3-5-11-23)39-28(40)16-18-30(43)44/h6-7,9,12-14,19,23,25-27,31H,2-5,8,10-11,15-18,20H2,1H3,(H,36,47)(H,37,46)(H,38,45)(H,39,40)(H,41,42)(H,43,44)(H,48,49)/t25-,26-,27-,31-/m0/s1
InChIKey
RFCPSXWSLLJSBG-QEETYVBOSA-N
Compound name
(4S)-5-[[(2S)-1-[[(1S)-1-carboxybutyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-[[(2S)-2-(3-carboxypropanoylamino)-2-cyclohexylacetyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

682.3214 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.32868 249.3
[M+Na]+ 705.31062 249.1
[M-H]- 681.31412 251.5
[M+NH4]+ 700.35522 251.5
[M+K]+ 721.28456 243.6
[M+H-H2O]+ 665.31866 227.8
[M+HCOO]- 727.31960 252.7
[M+CH3COO]- 741.33525 282.8
[M+Na-2H]- 703.29607 280.8
[M]+ 682.32085 282.0
[M]- 682.32195 282.0
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.