CID 507580

(4s)-5-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-4-[[(2s)-5-hydroxy-2-(isobutoxycarbonylamino)-5-oxo-pentanoyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C26H37ClN4O9S
SMILES
CC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1Cl
InChI
InChI=1S/C26H37ClN4O9S/c1-15(2)13-40-26(39)31-19(8-10-22(34)35)25(38)29-18(7-9-21(32)33)24(37)30-20(14-41)23(36)28-12-11-16-5-3-4-6-17(16)27/h3-6,15,18-20,41H,7-14H2,1-2H3,(H,28,36)(H,29,38)(H,30,37)(H,31,39)(H,32,33)(H,34,35)/t18-,19-,20-/m0/s1
InChIKey
QPCFZSZMSCFXJA-UFYCRDLUSA-N
Compound name
(4S)-4-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-5-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.19696 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.20424 236.4
[M+Na]+ 639.18618 249.1
[M-H]- 615.18968 247.4
[M+NH4]+ 634.23078 247.1
[M+K]+ 655.16012 243.2
[M+H-H2O]+ 599.19422 238.4
[M+HCOO]- 661.19516 223.8
[M+CH3COO]- 675.21081 265.8
[M+Na-2H]- 637.17163 227.4
[M]+ 616.19641 230.1
[M]- 616.19751 230.1
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.