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 230.9
[M+Na]+ 683.12192 223.6
[M-H]- 659.12542 227.7
[M+NH4]+ 678.16652 226.0
[M+K]+ 699.09586 221.6
[M+H-H2O]+ 643.12996 224.5
[M+HCOO]- 705.13090 223.6
[M+CH3COO]- 719.14655 266.4
[M+Na-2H]- 681.10737 249.2
[M]+ 660.13215 232.4
[M]- 660.13325 232.4
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.