CID 118753130

Chembl3526744

Structural Information

Molecular Formula
C26H33ClN4O10S2
SMILES
COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC(/C(=C/C(=O)O)/C2)SSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C26H33ClN4O10S2/c1-41-26(40)23(15-4-2-3-5-16(15)27)31-9-8-19(14(12-31)10-21(33)34)43-42-13-18(24(37)29-11-22(35)36)30-20(32)7-6-17(28)25(38)39/h2-5,10,17-19,23H,6-9,11-13,28H2,1H3,(H,29,37)(H,30,32)(H,33,34)(H,35,36)(H,38,39)/b14-10+/t17-,18-,19?,23-/m0/s1
InChIKey
AYFUAVJLSJTJIU-SJGNYLTRSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3E)-3-(carboxymethylidene)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-4-yl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

660.1327 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.13998 228.4
[M+Na]+ 683.12192 225.5
[M+NH4]+ 678.16652 259.1
[M+K]+ 699.09586 226.2
[M-H]- 659.12542 223.2
[M+Na-2H]- 681.10737 225.1
[M]+ 660.13215 226.1
[M]- 660.13325 226.1
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.