CID 497558

(4s)-4-[[(2s)-2-cyclohexyl-2-[(5-hydroxy-5-oxo-pentanoyl)amino]acetyl]amino]-5-[[(1s)-2-[[(1r)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C34H44N4O10S
SMILES
C1CCC(CC1)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC3=CC=CC=C3C=C2)C(=O)N[C@@H](CS)C(=O)O)NC(=O)CCCC(=O)O
InChI
InChI=1S/C34H44N4O10S/c39-27(11-6-12-28(40)41)38-30(22-8-2-1-3-9-22)33(46)35-24(15-16-29(42)43)31(44)36-25(32(45)37-26(19-49)34(47)48)18-20-13-14-21-7-4-5-10-23(21)17-20/h4-5,7,10,13-14,17,22,24-26,30,49H,1-3,6,8-9,11-12,15-16,18-19H2,(H,35,46)(H,36,44)(H,37,45)(H,38,39)(H,40,41)(H,42,43)(H,47,48)/t24-,25-,26-,30-/m0/s1
InChIKey
NFOARWDPTUZCSS-OKUYAMHMSA-N
Compound name
(4S)-4-[[(2S)-2-(4-carboxybutanoylamino)-2-cyclohexylacetyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

700.27783 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.28511 251.1
[M+Na]+ 723.26705 252.8
[M-H]- 699.27055 254.1
[M+NH4]+ 718.31165 254.3
[M+K]+ 739.24099 246.5
[M+H-H2O]+ 683.27509 230.9
[M+HCOO]- 745.27603 255.5
[M+CH3COO]- 759.29168 282.8
[M+Na-2H]- 721.25250 282.8
[M]+ 700.27728 288.7
[M]- 700.27838 288.7
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.