CID 3002251

Nsc642704

Structural Information

Molecular Formula
C20H28N4O6S2
SMILES
CC1=CC=C(C=C1)CCNC(=S)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C20H28N4O6S2/c1-12-2-4-13(5-3-12)8-9-22-20(31)32-11-15(18(28)23-10-17(26)27)24-16(25)7-6-14(21)19(29)30/h2-5,14-15H,6-11,21H2,1H3,(H,22,31)(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t14-,15-/m0/s1
InChIKey
BFMSDLIJECEVBE-GJZGRUSLSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-methylphenyl)ethylcarbamothioylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.14502 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.15230 210.1
[M+Na]+ 507.13424 206.2
[M-H]- 483.13774 206.7
[M+NH4]+ 502.17884 213.4
[M+K]+ 523.10818 201.9
[M+H-H2O]+ 467.14228 200.6
[M+HCOO]- 529.14322 214.4
[M+CH3COO]- 543.15887 241.0
[M+Na-2H]- 505.11969 203.7
[M]+ 484.14447 209.2
[M]- 484.14557 209.2
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.